9-Benzyl-13-(3,5-dimethylpyrazol-1-yl)-9,11,12,14,15,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one | 1337876-70-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 9-Benzyl-13-(3,5-dimethylpyrazol-1-yl)-9,11,12,14,15,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
• 英文别名: 9-benzyl-13-(3,5-dimethylpyrazol-1-yl)-9,11,12,14,15,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
• CAS: 1337876-70-6
• 化学式: C₂₃H₁₈N₈O
• 分子量: 422.449
• InChiKey: NREVDIWVBFHJCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  94.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  苄异腈 、 6-(3,5-二甲基吡唑-1-基)-1,2,4,5-四嗪-3-胺 、 邻羧基苯甲醛 以 甲苯 为溶剂， 反应 0.17h， 以71%的产率得到9-Benzyl-13-(3,5-dimethylpyrazol-1-yl)-9,11,12,14,15,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-8-one
  参考文献：
  名称：

  Synthesis of [1,2,4,5]tetrazino[6′,1′:2,3]imidazo[4,5-c]isoquinolin-5-ones by microwave-assisted three-component reaction

  摘要：

  An efficient and original Ugi multicomponent reaction of aminopyridines and aminopyrimidines is reported. Starting from aminotetrazine 6 or 7, an isocyanide and an ortho-carboxybenzaldehyde, tetrazinoimidazoisoquinolinones were isolated, after few minutes of microwave irradiation, in good to excellent yields. The scope of this method was extended by using different isocyanides. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.07.129

文献信息

• Synthesis of [1,2,4,5]tetrazino[6′,1′:2,3]imidazo[4,5-c]isoquinolin-5-ones by microwave-assisted three-component reaction
  作者：Laurent Pellegatti、Emeline Vedrenne、Marie-Aude Hiebel、Frédéric Buron、Stéphane Massip、Jean-Michel Leger、Christian Jarry、Sylvain Routier

  DOI：10.1016/j.tetlet.2011.07.129

  日期：2011.10

  An efficient and original Ugi multicomponent reaction of aminopyridines and aminopyrimidines is reported. Starting from aminotetrazine 6 or 7, an isocyanide and an ortho-carboxybenzaldehyde, tetrazinoimidazoisoquinolinones were isolated, after few minutes of microwave irradiation, in good to excellent yields. The scope of this method was extended by using different isocyanides. (C) 2011 Elsevier Ltd. All rights reserved.