N'-cyano-N-(1-methyl-1H-benzo[d]imidazol-4-yl)-3-phenylpiperazine-1-carboximidamide | 1010739-83-9

• 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: N'-cyano-N-(1-methyl-1H-benzo[d]imidazol-4-yl)-3-phenylpiperazine-1-carboximidamide
• CAS: 1010739-83-9
• 化学式: C₂₀H₂₁N₇
• 分子量: 359.434
• InChiKey: FIOLVAJYGIUTQO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.47
• 重原子数：
  27.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  81.27
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  N'-cyano-N-(1-methyl-1H-benzo[d]imidazol-4-yl)-3-phenylpiperazine-1-carboximidamide 、 对氯苯异氰酸酯 生成 N-(4-chlorophenyl)-4-[N''-cyano-N-(1-methyl-1H-1,3-benzodiazol-4-yl)carbamimidoyl]-2-phenylpiperazine-1-carboxamide
  参考文献：
  名称：

  Synthesis and activity of N-cyanoguanidine-piperazine P2X7 antagonists

  摘要：

  A novel series of cyanoguanidine-piperazine P2X(7) antagonists were identified and structure-activity relationship (SAR) studies described. Compounds were assayed for activity at human and rat P2X(7) receptors in addition to their ability to inhibit IL-1 beta release from stimulated human whole blood cultures. Compound 27 possesses potent activity (0.12 mu M) in this latter assay and demonstrates moderate clearance in-vivo. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.055
• 作为产物：
  描述：

  2-苯基哌嗪 、 4-Isothiocyanato-1-methyl-1H-benzoimidazole 、 sodium cyanamide 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N'-cyano-N-(1-methyl-1H-benzo[d]imidazol-4-yl)-3-phenylpiperazine-1-carboximidamide
  参考文献：
  名称：

  Synthesis and activity of N-cyanoguanidine-piperazine P2X7 antagonists

  摘要：

  A novel series of cyanoguanidine-piperazine P2X(7) antagonists were identified and structure-activity relationship (SAR) studies described. Compounds were assayed for activity at human and rat P2X(7) receptors in addition to their ability to inhibit IL-1 beta release from stimulated human whole blood cultures. Compound 27 possesses potent activity (0.12 mu M) in this latter assay and demonstrates moderate clearance in-vivo. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.06.055