1-[(1-Ethyl-5-methyl-1H-1,2,4-triazol-3-yl)methyl]thymine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1-[(1-Ethyl-5-methyl-1H-1,2,4-triazol-3-yl)methyl]thymine
• 英文别名: 1-[(1-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-5-methylpyrimidine-2,4-dione
• 化学式: C₁₁H₁₅N₅O₂
• 分子量: 249.272
• InChiKey: PBJYTMKNQLTICK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  80.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  α,α'-dichloroazo compound 、 1-(cyanomethyl)-thymine 在 ammonium hydroxide 、 氯化锑(V) 、 碳酸氢钠 作用下， 生成 1-[(1-Ethyl-5-methyl-1H-1,2,4-triazol-3-yl)methyl]thymine
  参考文献：
  名称：

  Synthesis and Antiviral Activity of 1-[(1,5-Dialkyl-1H-1,2,4-triazol-3-yl)methyl]thymines

  摘要：

  Cycloaddition of the intermediates 2 with 1-(cyanomethyl)-thymine 3 furnished the 1,2,4-triazolium salts 4, which rearranged spontaneously to the protonated salts 5. Hydrolysis of 5, in situ, afforded the title compounds 6. Compounds 6a-c were screened against HIV-1 (IIIB), HIV-2 (ROD), and human cytomegalovirus (HMCV) and showed poor or no activity, respectively.

  DOI：

  10.1002/(sici)1521-4184(19994)332:4<143::aid-ardp143>3.0.co;2-c

文献信息

• Synthesis and Antiviral Activity of 1-[(1,5-Dialkyl-1H-1,2,4-triazol-3-yl)methyl]thymines
  作者：Yaseen A. Al-Soud、Najim A. Al-Masoudi

  DOI：10.1002/(sici)1521-4184(19994)332:4<143::aid-ardp143>3.0.co;2-c

  日期：1999.4

  Cycloaddition of the intermediates 2 with 1-(cyanomethyl)-thymine 3 furnished the 1,2,4-triazolium salts 4, which rearranged spontaneously to the protonated salts 5. Hydrolysis of 5, in situ, afforded the title compounds 6. Compounds 6a-c were screened against HIV-1 (IIIB), HIV-2 (ROD), and human cytomegalovirus (HMCV) and showed poor or no activity, respectively.