[2-(1-哌嗪基)乙基]-胍 | 89980-08-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: [2-(1-哌嗪基)乙基]-胍
• 中文别名: 半乳吡喃糖,2-脱氧-4,6-二-O-甲基-2-(甲基氨基)-,a-D-(8CI)
• 英文名称: 1-(2-Guanidinoethyl)-piperazin
• 英文别名: (2-piperazin-1-yl-ethyl)-guanidine；Guanidine,[2-(1-piperazinyl)ethyl]-(7CI)；2-(2-piperazin-1-ylethyl)guanidine
• CAS: 89980-08-5
• 化学式: C₇H₁₇N₅
• mdl: MFCD20545754
• 分子量: 171.245
• InChiKey: XHIGUBZMTKFOQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.9
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.857
• 拓扑面积：
  79.7
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2933599090

反应信息

• 作为反应物：
  描述：

  2-(5-iodo-2-isopropyl-4-methoxy-phenoxy)-3-phenylamino-acrylonitrile 、 [2-(1-哌嗪基)乙基]-胍 在 sodium methylate 作用下， 以 乙醇 为溶剂， 生成 5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)-2-N-(2-piperazin-1-ylethyl)pyrimidine-2,4-diamine
  参考文献：
  名称：

  Identification and SAR of novel diaminopyrimidines. Part 2: The discovery of RO-51, a potent and selective, dual P2X3/P2X2/3 antagonist for the treatment of pain

  摘要：

  The purinoceptor subtypes P2X(3) and P2X(2/3) have been shown to play a pivotal role in models of various pain conditions. Identification of a potent and selective dual P2X(3)/P2X(2/3) diaminopyrimidine antagonist RO-4 prompted subsequent optimization of the template. This paper describes the SAR and optimization of the diaminopyrimidine ring and particularly the substitution of the 2-amino group. The discovery of the highly potent and drug-like dual P2X(3)/P2X(2/3) antagonist RO-51 is presented. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.097

文献信息

• Identification and SAR of novel diaminopyrimidines. Part 2: The discovery of RO-51, a potent and selective, dual P2X3/P2X2/3 antagonist for the treatment of pain
  作者：Alam Jahangir、Muzaffar Alam、David S. Carter、Michael P. Dillon、Daisy Joe Du Bois、Anthony P.D.W. Ford、Joel R. Gever、Clara Lin、Paul J. Wagner、Yansheng Zhai、Jeff Zira

  DOI：10.1016/j.bmcl.2009.01.097

  日期：2009.3

  The purinoceptor subtypes P2X(3) and P2X(2/3) have been shown to play a pivotal role in models of various pain conditions. Identification of a potent and selective dual P2X(3)/P2X(2/3) diaminopyrimidine antagonist RO-4 prompted subsequent optimization of the template. This paper describes the SAR and optimization of the diaminopyrimidine ring and particularly the substitution of the 2-amino group. The discovery of the highly potent and drug-like dual P2X(3)/P2X(2/3) antagonist RO-51 is presented. (C) 2009 Elsevier Ltd. All rights reserved.