5-氨基-4-乙氧羰基-3-(4,6-二甲基嘧啶-2-氨基)-1H-吡唑甲基化的量子化学研究  

A Theoretical Study on Methylation of 5-Amino-4-ethoxycar-bonyl-3-(4,6-dimethyl-pyrimidin-2-ylamino)-1H-pyrazole

作　　者：任雪玲[1] 胡方中[2] 吴超[2] 陈洵[1] 杨华铮[2] 

机构地区：[1]天津大学化工学院,天津300072 [2]南开大学元素有机化学研究所,天津300071

出　　处：《有机化学》2006年第5期711-714,共4页Chinese Journal of Organic Chemistry

摘　　要：5-氨基-1H-吡唑的甲基化作用通常会生成一对产物,但5-氨基-4-酯基-3-(4,6-二甲基嘧啶-2-氨基)-1H-吡唑和碘甲烷作用只得到了一个产物.使用从头计算方法对这种例外进行了量子化学解释,同时对甲基化反应的唯一产物运用密度泛函理论等量子化学方法进行结构优化及研究.In general, the methylation of 5-amino-1H-pyrazoles results in a pair of isomers obtained, while 5-amino-4-ethoxycarbonyl-3-（4,6-dimethyl-pyrimidin-2-ylamino）-1H-pyrazole was treated with CH3I, only one primary product was obtained, which was explained by means of ab inito calculations. In this article, the geometrical conformation of the only one product optimized by calculation method is discussed.

关 键 词：甲基化 5-氨基-1H-吡唑 从头计算 几何构型优化 

分 类 号：O626[理学—有机化学]