1,4-bis[4-oxo-1,5-diphenyl-1,2,3-triazolo[4,5-d]pyrimidin-2(3H)-yl]-2,6-dimethylpiperazine | 1417807-20-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1,4-bis[4-oxo-1,5-diphenyl-1,2,3-triazolo[4,5-d]pyrimidin-2(3H)-yl]-2,6-dimethylpiperazine
• 英文别名: 5-[3,5-Dimethyl-4-(7-oxo-3,6-diphenyltriazolo[4,5-d]pyrimidin-5-yl)piperazin-1-yl]-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one；5-[3,5-dimethyl-4-(7-oxo-3,6-diphenyltriazolo[4,5-d]pyrimidin-5-yl)piperazin-1-yl]-3,6-diphenyltriazolo[4,5-d]pyrimidin-7-one
• CAS: 1417807-20-5
• 化学式: C₃₈H₃₂N₁₂O₂
• 分子量: 688.751
• InChiKey: PEBCGNOUEPNQDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  52
• 可旋转键数：
  6
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  133
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  异氰酸苯酯 在 sodium ethanolate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 1,4-bis[4-oxo-1,5-diphenyl-1,2,3-triazolo[4,5-d]pyrimidin-2(3H)-yl]-2,6-dimethylpiperazine
  参考文献：
  名称：

  Sequential Three-Component Synthesis of 1,4-Bis[triazolo[4,5-d]pyrimidin-7(6H)-one]piperazines

  摘要：

  A simple three-component reaction and efficient method is described for the synthesis of 1,4-bis[triazolo[4,5-d]pyrimidin-7(6H)-one]piperazines by a sequential three-component process involving an aza-Wittig reaction/heterocyclization in the presence of sodium ethoxide as catalyst. The iminophosphorane 1 reacted with aromatic isocyanate gave carbodiimides 2, followed by addition of piperazine derivatives to give the corresponding guanidine intermediates 3. The guanidine intermediates were cyclized in the presence of catalytic amount of sodium ethoxide to give 1,4-bis[triazolo[4,5-d]pyrimidin-7(6H)-one]piperazines 4 in good yields.

  DOI：

  10.3987/com-12-12564