ethyl 4-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidate | 396106-24-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: ethyl 4-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidate
• CAS: 396106-24-4
• 化学式: C₂₃H₃₀N₄O₂
• 分子量: 394.517
• InChiKey: GGPKDQLAZLORHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  29
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  72.6
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  C.I.酸性橙108 、 ethyl 4-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidate 以 乙醇 为溶剂， 生成 N-(2-hydroxyethyl)-4-[4-[4-[N-(2-hydroxyethyl)carbamimidoyl]phenyl]-1,4-diazepan-1-yl]benzamidine
  参考文献：
  名称：

  N,N′-Bis[4-(N-alkylamidino)phenyl]homopiperazines as anti-Pneumocystis carinii agents

  摘要：

  The synthesis, anti-Pneumocystis carinii activity and DNA binding properties of eight new N,N'-bis[4-(N-alkylamidino)phenyl]homopiperazines are reported. Compounds 2 and 8 were the most potent and caused about 70% inhibition of Pneumocystis carinii growth in a cell culture model at 1 muM concentrations. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00541-8
• 作为产物：
  描述：

  乙醇 、 N,N'-bis-(4-cyanophenyl)homopiperazine 在 盐酸 作用下， 以 氯仿 为溶剂， 生成 ethyl 4-[4-[4-(C-ethoxycarbonimidoyl)phenyl]-1,4-diazepan-1-yl]benzenecarboximidate
  参考文献：
  名称：

  N,N′-Bis[4-(N-alkylamidino)phenyl]homopiperazines as anti-Pneumocystis carinii agents

  摘要：

  The synthesis, anti-Pneumocystis carinii activity and DNA binding properties of eight new N,N'-bis[4-(N-alkylamidino)phenyl]homopiperazines are reported. Compounds 2 and 8 were the most potent and caused about 70% inhibition of Pneumocystis carinii growth in a cell culture model at 1 muM concentrations. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00541-8