Synthesis,Crystal,Computational Study and Biological Activity of N-(1-(2,4-Dichlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-(N,N-dipropylsulfamoyl)benzamide  

作　　者：卢久富 靳玲侠 葛红光 季晓晖 郭小华 田光辉 宋娟 姜敏 

机构地区：[1]Shaanxi Province Key Laboratory of Catalytic Foundation and Application,College of Chemical & Environment Science,Shaanxi University of Technology

出　　处：《Chinese Journal of Structural Chemistry》2017年第11期1810-1816,共7页结构化学（英文）

基　　金：Supported by the Youth National Natural Science Foundation of China(No.21373132,21603133);Basic science research project of Shaanxi Province(No.2015JM2060);the local special projects of education department of Shaanxi province 15JF013);the projects of social science and technology development of Shaanxi provincial science and Technology Department(2015SF270);the project of Shaanxi University of technology(SLGQD2017-14)

摘　　要：The title compound N-（1-（2,4-dichlorophenyl）-1 H-pyrazolo[3,4-d]pyrimidin-4-yl）-4-（N,N-dipropylsulfamoyl）benzamide was synthesized by the condensation of 4-（dipropylsulfamoyl）benzoic acid with 1-（2,4-dichlorophenyl）-1 H-pyrazolo[3,4-d]pyrimidin-4-amine. This intermediate was prepared from 5-amino-1-（2,4-dichlorophenyl）-1 H-pyrazole-4-carbonitrile by the condensation with triethyl orthoformate and then cyclisation with ammonium hydroxide solution in tetrahydrofuran at room temperature. The crystal structure of the title compound was determined. The optimized geometric bond lengths and bond angles obtained by using density functional theory（DFT） have been compared with X-ray diffraction values. In addition, the preliminary biological test showed that the compound possesses distinct effective inhibition on the proliferation of some cancer cell lines.The title compound N-（1-（2,4-dichlorophenyl）-1 H-pyrazolo[3,4-d]pyrimidin-4-yl）-4-（N,N-dipropylsulfamoyl）benzamide was synthesized by the condensation of 4-（dipropylsulfamoyl）benzoic acid with 1-（2,4-dichlorophenyl）-1 H-pyrazolo[3,4-d]pyrimidin-4-amine. This intermediate was prepared from 5-amino-1-（2,4-dichlorophenyl）-1 H-pyrazole-4-carbonitrile by the condensation with triethyl orthoformate and then cyclisation with ammonium hydroxide solution in tetrahydrofuran at room temperature. The crystal structure of the title compound was determined. The optimized geometric bond lengths and bond angles obtained by using density functional theory（DFT） have been compared with X-ray diffraction values. In addition, the preliminary biological test showed that the compound possesses distinct effective inhibition on the proliferation of some cancer cell lines.

关 键 词：synthesis  X-ray diffraction  DFT  biological activity 

分 类 号：O626[理学—有机化学]