4-(2,4-Diaminopyrimidin-5-yl)oxy-2-methoxy-5-propan-2-ylbenzonitrile | 1145715-84-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(2,4-Diaminopyrimidin-5-yl)oxy-2-methoxy-5-propan-2-ylbenzonitrile
• CAS: 1145715-84-9
• 化学式: C₁₅H₁₇N₅O₂
• 分子量: 299.332
• InChiKey: CAEAPEFQIXQAMJ-UHFFFAOYSA-N

物化性质

• 沸点：
  519.0±60.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-((1-cyano-2-methoxyvinyl)oxy)-5-isopropyl-2-methoxybenzonitrile 、 碳酸胍 在 sodium methylate 作用下， 以 二甲基亚砜 为溶剂， 生成 4-(2,4-Diaminopyrimidin-5-yl)oxy-2-methoxy-5-propan-2-ylbenzonitrile
  参考文献：
  名称：

  Identification and SAR of novel diaminopyrimidines. Part 1: The discovery of RO-4, a dual P2X3/P2X2/3 antagonist for the treatment of pain

  摘要：

  P2X purinoceptors are ligand-gated ion channels whose endogenous ligand is ATP. Both the P2X(3) and P2X(2/3) receptor subtypes have been shown to play an important role in the regulation of sensory function and dual P2X(3)/P2X(2/3) antagonists offer significant potential for the treatment of pain. A high-throughput screen of the Roche compound collection resulted in the identification of a novel series of diaminopyrimidines; subsequent optimization resulted in the discovery of RO-4, a potent, selective and drug-like dual P2X(3)/P2X(2/3) antagonist. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.003

文献信息

• Identification and SAR of novel diaminopyrimidines. Part 1: The discovery of RO-4, a dual P2X3/P2X2/3 antagonist for the treatment of pain
  作者：David S. Carter、Muzaffar Alam、Haiying Cai、Michael P. Dillon、Anthony P.D.W. Ford、Joel R. Gever、Alam Jahangir、Clara Lin、Amy G. Moore、Paul J. Wagner、Yansheng Zhai

  DOI：10.1016/j.bmcl.2009.02.003

  日期：2009.3

  P2X purinoceptors are ligand-gated ion channels whose endogenous ligand is ATP. Both the P2X(3) and P2X(2/3) receptor subtypes have been shown to play an important role in the regulation of sensory function and dual P2X(3)/P2X(2/3) antagonists offer significant potential for the treatment of pain. A high-throughput screen of the Roche compound collection resulted in the identification of a novel series of diaminopyrimidines; subsequent optimization resulted in the discovery of RO-4, a potent, selective and drug-like dual P2X(3)/P2X(2/3) antagonist. (C) 2009 Elsevier Ltd. All rights reserved.