1-(6-cyanohexyl)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-(6-cyanohexyl)thymine
• 英文别名: 7-(5-Methyl-2,4-dioxopyrimidin-1-yl)heptanenitrile
• 化学式: C₁₂H₁₇N₃O₂
• 分子量: 235.286
• InChiKey: DGSCZBOAIXNGLL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  73.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1,3-丙二胺 、 1-(6-cyanohexyl)thymine 在 硫化氢 作用下， 以 乙醇 为溶剂， 反应 10.0h， 生成 1-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)hexyl]thymine
  参考文献：
  名称：

  Preparation of 1-[ω-(1,4,5,6-Tetrahydropyrimidin-2-Yl)Alkyl]Thymines

  摘要：

  One-stage preparation of 1-[omega-(1,4,5,6-tetrahydropyrimidin-2-yl)-thymines from 1-(omega-cyanoalkyl)thymines and a 1:1-mixture of 1,3-diaminopropane and ethanol saturated with hydrogen sulfide is described. 1-(2-Cyanoethyl)thymine gave a facile reversal of the Michael reaction to thymine under the conditions used. The reaction of 1,3-bis(3-cyanobenzyl)thymine with the above reagent produced 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)benzyl]thymine.

  DOI：

  10.1080/00397910008087413
• 作为产物：
  描述：

  7-溴庚腈 、 胸腺嘧啶 在 硫酸氢铵 、 六甲基二硅氮烷 作用下， 以 various solvent(s) 为溶剂， 以81%的产率得到1-(6-cyanohexyl)thymine
  参考文献：
  名称：

  Preparation of 1-[ω-(1,4,5,6-Tetrahydropyrimidin-2-Yl)Alkyl]Thymines

  摘要：

  One-stage preparation of 1-[omega-(1,4,5,6-tetrahydropyrimidin-2-yl)-thymines from 1-(omega-cyanoalkyl)thymines and a 1:1-mixture of 1,3-diaminopropane and ethanol saturated with hydrogen sulfide is described. 1-(2-Cyanoethyl)thymine gave a facile reversal of the Michael reaction to thymine under the conditions used. The reaction of 1,3-bis(3-cyanobenzyl)thymine with the above reagent produced 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)benzyl]thymine.

  DOI：

  10.1080/00397910008087413

文献信息

• Preparation of 1-[ω-(1,4,5,6-Tetrahydropyrimidin-2-Yl)Alkyl]Thymines
  作者：Jaroslaw Spychala

  DOI：10.1080/00397910008087413

  日期：2000.7

  One-stage preparation of 1-[omega-(1,4,5,6-tetrahydropyrimidin-2-yl)-thymines from 1-(omega-cyanoalkyl)thymines and a 1:1-mixture of 1,3-diaminopropane and ethanol saturated with hydrogen sulfide is described. 1-(2-Cyanoethyl)thymine gave a facile reversal of the Michael reaction to thymine under the conditions used. The reaction of 1,3-bis(3-cyanobenzyl)thymine with the above reagent produced 1,3-bis[3-(1,4,5,6-tetrahydropyrimidin-2-yl)benzyl]thymine.