5-(2-氨基乙基)-1H-1,2,4-三唑-3-胺 | 56436-29-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 5-(2-氨基乙基)-1H-1,2,4-三唑-3-胺
• 英文名称: 5-(2-amino-ethyl)-1H-[1,2,4]triazol-3-ylamine
• 英文别名: 5-(2-Amino-aethyl)-1H-[1,2,4]triazol-3-ylamin；3-Amino-5-(2-aminoethyl)-1H-1,2,4-triazole；5-(2-aminoethyl)-1H-1,2,4-triazol-3-amine
• CAS: 56436-29-4
• 化学式: C₄H₉N₅
• 分子量: 127.149
• InChiKey: GNNXUWBCKBBJHF-UHFFFAOYSA-N

物化性质

• 沸点：
  403.0±47.0 °C(Predicted)
• 密度：
  1.367±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  93.6
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  5-(2-氨基乙基)-1H-1,2,4-三唑-3-胺 、 {[(R)-2-(tert-Butoxycarbonyl-tert-butoxycarbonylmethyl-amino)-3-cyclohexyl-propionyl]-cyclopentyl-amino}-acetic acid 在 三乙胺 、 氯甲酸异丁酯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Novel acylguanidine containing thrombin inhibitors with reduced basicity at the P1 moiety

  摘要：

  Replacement of the noragmatine group in thrombin inhibitors with a beta-alanyl-guanidine group resulted in a nearly equipotent and more selective compound 8 despite the fact that the pK(a) of this P-1 moiety is five orders of magnitude lower. Further modification resulted in a nonpeptide inhibitor with this beta-alanyl guanidine group, compound 28. This is an active and selective thrombin inhibitor and in view of its nonpeptide/low basicity structure selected for further pharmacological studies. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00650-7
• 作为产物：
  描述：

  [2-(5-Amino-2H-[1,2,4]triazol-3-yl)-ethyl]-carbamic acid tert-butyl ester 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 以100%的产率得到5-(2-氨基乙基)-1H-1,2,4-三唑-3-胺
  参考文献：
  名称：

  Novel acylguanidine containing thrombin inhibitors with reduced basicity at the P1 moiety

  摘要：

  Replacement of the noragmatine group in thrombin inhibitors with a beta-alanyl-guanidine group resulted in a nearly equipotent and more selective compound 8 despite the fact that the pK(a) of this P-1 moiety is five orders of magnitude lower. Further modification resulted in a nonpeptide inhibitor with this beta-alanyl guanidine group, compound 28. This is an active and selective thrombin inhibitor and in view of its nonpeptide/low basicity structure selected for further pharmacological studies. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00650-7

文献信息

• Darstellung von 5-aminoalkyl-substituierten Derivaten des 3-Amino-1,2,4-triazols sowie des 5-(4-Pyridyl)-3-amino-1,2,4-triazols
  作者：K. Biemann、H. Bretschneider

  DOI：10.1007/bf00900987

  日期：1958.7
• Novel acylguanidine containing thrombin inhibitors with reduced basicity at the P1 moiety
  作者：Anton E.P. Adang、Hans Lucas、Adrianus P.A. de Man、Richard A. Engh、Peter D.J. Grootenhuis

  DOI：10.1016/s0960-894x(98)00650-7

  日期：1998.12

  Replacement of the noragmatine group in thrombin inhibitors with a beta-alanyl-guanidine group resulted in a nearly equipotent and more selective compound 8 despite the fact that the pK(a) of this P-1 moiety is five orders of magnitude lower. Further modification resulted in a nonpeptide inhibitor with this beta-alanyl guanidine group, compound 28. This is an active and selective thrombin inhibitor and in view of its nonpeptide/low basicity structure selected for further pharmacological studies. (C) 1998 Elsevier Science Ltd. All rights reserved.