(2,4-Diamino-pyrimidin-5-yl)-(2-isopropyl-4,5-dimethoxy-phenyl)-methanone | 1145715-67-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (2,4-Diamino-pyrimidin-5-yl)-(2-isopropyl-4,5-dimethoxy-phenyl)-methanone
• 英文别名: (2,4-Diaminopyrimidin-5-yl)-(4,5-dimethoxy-2-propan-2-ylphenyl)methanone
• CAS: 1145715-67-8
• 化学式: C₁₆H₂₀N₄O₃
• 分子量: 316.36
• InChiKey: PUNZBSLUOYSTIG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  113
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  (2,4-Diamino-pyrimidin-5-yl)-(2-isopropyl-4,5-dimethoxy-phenyl)-methanone 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 (2,4-diamino-pyrimidine-5-yl)-(2-isopropyl-4,5-dimethoxy-phenyl)-methanol
  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
• 作为产物：
  描述：

  (2-Isopropyl-4,5-dimethoxyphenyl)(2,4-dimethoxypyrimidin-5-yl)methanone 在 氨 作用下， 以 甲醇 为溶剂， 生成 (2,4-Diamino-pyrimidin-5-yl)-(2-isopropyl-4,5-dimethoxy-phenyl)-methanone
  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

• Diaminopyrimidines as P2X3 and P2X2/3 antagonists
  申请人：F. Hoffmann-La Roche AG

  公开号：EP2343282A1

  公开（公告）日：2011-07-13

  Compounds and methods for treating diseases mediated by a P2X3 and/or a P2X2/3 receptor antagonist, the methods comprising administering to a subject in need thereof an effective amount of a compound of formula (I) or a pharmaceutically acceptable salt, solvate or prodrug thereof, wherein D, X, Y, R1, R2, R3, R4, R5, R6, R7 and R8 are as defined herein,

  用于治疗由 P2X3 和/或 P2X2/3 受体拮抗剂介导的疾病的化合物和方法，这些方法包括向有需要的受试者施用有效量的式 (I) 化合物 或其药学上可接受的盐、溶液或原药，其中 D、X、Y、R1、R2、R3、R4、R5、R6、R7 和 R8 如本文所定义、