1H-imidazole-1-carboxamidine | 163210-90-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1H-imidazole-1-carboxamidine
• 英文别名: 1H-Imidazole-1-carboximidamide；imidazole-1-carboximidamide
• CAS: 163210-90-0
• 化学式: C₄H₆N₄
• mdl: MFCD19207430
• 分子量: 110.118
• InChiKey: APFJFXLZCTYQFS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  67.7
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1H-imidazole-1-carboxamidine 、 (S)-Piperidine-3-carboxylic acid {(S)-1-[(S)-3-hydroxy-2-(naphthalene-2-sulfonylamino)-propionyl]-pyrrolidin-2-ylmethyl}-amide 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 BMS-189090
  参考文献：
  名称：

  Thrombin active site inhibitors: chemical synthesis, in vitro and in vivo pharmacological profile of a novel and selective agent BMS-189090 and analogues

  摘要：

  A series of structurally novel small molecule inhibitors of human alpha -thrombin was prepared to elucidate their structure-activity relationships (SAR), selectivity and activity in vivo. BMS-189090 (5) is identified as a potent, selective, and reversible inhibitor of human alpha -thrombin that is efficacious in vivo in a mice lethality model, and in inhibiting both arterial and venous thrombosis in a rat model. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00664-3

文献信息

• Thrombin active site inhibitors: chemical synthesis, in vitro and in vivo pharmacological profile of a novel and selective agent BMS-189090 and analogues
  作者：Jagabandhu Das、S.David Kimball、Joyce A. Reid、Tammy C. Wang、Wan F. Lau、Daniel G.M. Roberts、Steven M. Seiler、William A. Schumacher、Martin L. Ogletree

  DOI：10.1016/s0960-894x(01)00664-3

  日期：2002.1

  A series of structurally novel small molecule inhibitors of human alpha -thrombin was prepared to elucidate their structure-activity relationships (SAR), selectivity and activity in vivo. BMS-189090 (5) is identified as a potent, selective, and reversible inhibitor of human alpha -thrombin that is efficacious in vivo in a mice lethality model, and in inhibiting both arterial and venous thrombosis in a rat model. (C) 2001 Elsevier Science Ltd. All rights reserved.