| 1104015-97-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1104015-97-5
• 化学式: C₂₃H₁₄Cl₃N₅
• 分子量: 466.757
• InChiKey: PKGDQJOAGXMIAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.19
• 重原子数：
  31.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  55.63
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  4-N,6-N-bis(4-chlorophenyl)pyrimidine-4,5,6-triamine 、 邻氯苯甲酰氯 生成
  参考文献：
  名称：

  Development of a Practical and Efficient Synthesis of CP-945,598-01, a CB₁ Antagonist for the Treatment of Obesity

  摘要：

  Development of an efficient bond-forming sequence and optimization of reaction conditions are described for the synthesis of CP-945,598-01 (1 center dot HCl), a CB1 antagonist in clinical studies for the treatment of obesity. Reordering of the bond-forming sequence provided a more efficient synthesis and avoided the use of phosphorous oxychloride. A telescoped reaction sequence (4 -> 9) was developed to avoid a problematic isolation. Product isolation. were developed so as to provide efficient throughput by minimizing solvent volumes and avoiding slow filtrations.

  DOI：

  10.1021/op800255j