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Chin. J. Org. Chem. ›› 2006, Vol. 26 ›› Issue (05): 711-714. Previous Articles     Next Articles

Reports

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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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