[9-(2-Bromo-4-isopropyl-phenyl)-8-chloro-2-methyl-9H-purin-6-yl]-butyl-ethyl-amine | 288624-81-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [9-(2-Bromo-4-isopropyl-phenyl)-8-chloro-2-methyl-9H-purin-6-yl]-butyl-ethyl-amine
• 英文别名: 9-(2-bromo-4-propan-2-ylphenyl)-N-butyl-8-chloro-N-ethyl-2-methylpurin-6-amine
• CAS: 288624-81-7
• 化学式: C₂₁H₂₇BrClN₅
• 分子量: 464.836
• InChiKey: WTKAAUXEWBUKHL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  28
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  46.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  吗啉 、 [9-(2-Bromo-4-isopropyl-phenyl)-8-chloro-2-methyl-9H-purin-6-yl]-butyl-ethyl-amine 反应 72.0h， 以75%的产率得到[9-(2-Bromo-4-isopropyl-phenyl)-2-methyl-8-morpholin-4-yl-9H-purin-6-yl]-butyl-ethyl-amine
  参考文献：
  名称：

  Purin-8-ones as corticotropin-releasing hormone (CRH-R1) receptor antagonists

  摘要：

  A series of purin-8-ones was prepared and discovered to have excellent binding affintity to the CRH-R1 receptor. Structure-activity studies focused on amine side-chain optimization, urea substitution and pyridyl isostere incorporation. Thus, the highly potent purin-8-ones show promise as a new class of potential anxiolytics and/or antidepressants. (C) 1999 DuPont Pharmaceuticals. Published by Elsevier Science I,td. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00108-0
• 作为产物：
  描述：

  2-甲基-4,6-二羟基嘧啶 在 硝酸 、 铁粉 、 溶剂黄146 、 N,N-二乙基苯胺 、 三氯氧磷 作用下， 以 甲醇 、 二甲基亚砜 、 甲苯 为溶剂， 反应 137.0h， 生成 [9-(2-Bromo-4-isopropyl-phenyl)-8-chloro-2-methyl-9H-purin-6-yl]-butyl-ethyl-amine
  参考文献：
  名称：

  Purin-8-ones as corticotropin-releasing hormone (CRH-R1) receptor antagonists

  摘要：

  A series of purin-8-ones was prepared and discovered to have excellent binding affintity to the CRH-R1 receptor. Structure-activity studies focused on amine side-chain optimization, urea substitution and pyridyl isostere incorporation. Thus, the highly potent purin-8-ones show promise as a new class of potential anxiolytics and/or antidepressants. (C) 1999 DuPont Pharmaceuticals. Published by Elsevier Science I,td. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00108-0