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有机化学
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有机化学 ›› 2006, Vol. 26 ›› Issue (05): 711-714. 上一篇    下一篇

研究简报

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

任雪玲*,1，胡方中2，吴超2，陈洵1，杨华铮2   

  1. (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)
  • 收稿日期:2005-08-02 修回日期:2005-11-16 发布日期:2006-04-28
  • 通讯作者: 任雪玲

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

REN Xue-Ling*,1,HU Fang-Zhong2,WU Chao2,CHEN Xun1,YANG Hua-Zheng2   

  1. (1 School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072)
    (2 Institute of Elemento-Organic Chemistry, Nankai University, Tianjin 300071)
  • Received:2005-08-02 Revised:2005-11-16 Published:2006-04-28
  • Contact: REN Xue-Ling

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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.

关键词: 5-氨基-1H-吡唑, 从头计算, 几何构型优化, 甲基化

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 was discussed.

Key words: ab inito method, genometry optimization, 5-amino-1H-pyrazole, methylation