5-Allyl-7-(2,4-bis-trifluoromethyl-phenyl)-4-chloro-2-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine | 474103-63-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 5-Allyl-7-(2,4-bis-trifluoromethyl-phenyl)-4-chloro-2-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
• CAS: 474103-63-4
• 化学式: C₁₈H₁₄ClF₆N₃
• 分子量: 421.773
• InChiKey: ISPOSEVDGVAZEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.29
• 重原子数：
  28.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  29.02
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  5-Allyl-7-(2,4-bis-trifluoromethyl-phenyl)-4-chloro-2-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine 在 sodium cyanoborohydride 、 臭氧 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 38.0h， 生成 1-(2,4-Bis-trifluoromethyl-phenyl)-7-methyl-5-(1-propyl-butyl)-1,2,2a,3,4,5-hexahydro-1,5,6,8-tetraaza-acenaphthylene
  参考文献：
  名称：

  Substituted tetraazaacenaphthylenes as potent CRF1 receptor antagonists for the treatment of depression and anxiety

  摘要：

  Two isomers of the hexahydro-tetraazaacenaphthylene templates (1 and 2) are presented as novel, potent, and selective corticotropin releasing factor-1 (CRF1) receptor antagonists. In this paper, we report the affinity and SAR of a series of compounds, as well as pharmacokinetic characterization of a chosen set. The anxiolitic activity of a selected example (2ba) in the rat pup vocalization model is also presented. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.040
• 作为产物：
  描述：

  2-(4,6-Dichloro-2-methyl-pyrimidin-5-yl)-pent-4-en-1-ol 在 咪唑 、 4-二甲氨基吡啶 、 sodium hydride 、 triethylamine tris(hydrogen fluoride) 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 66.25h， 生成 5-Allyl-7-(2,4-bis-trifluoromethyl-phenyl)-4-chloro-2-methyl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
  参考文献：
  名称：

  Substituted tetraazaacenaphthylenes as potent CRF1 receptor antagonists for the treatment of depression and anxiety

  摘要：

  Two isomers of the hexahydro-tetraazaacenaphthylene templates (1 and 2) are presented as novel, potent, and selective corticotropin releasing factor-1 (CRF1) receptor antagonists. In this paper, we report the affinity and SAR of a series of compounds, as well as pharmacokinetic characterization of a chosen set. The anxiolitic activity of a selected example (2ba) in the rat pup vocalization model is also presented. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.040