4-[5-(tert-Butyl-diphenyl-silanyloxymethyl)-4-chloro-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-3-chloro-benzonitrile | 476645-20-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-[5-(tert-Butyl-diphenyl-silanyloxymethyl)-4-chloro-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-3-chloro-benzonitrile
• 英文别名: 4-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-3-chlorobenzonitrile
• CAS: 476645-20-2
• 化学式: C₃₂H₃₂Cl₂N₄OSi
• 分子量: 587.624
• InChiKey: XXLALAUTPMGDIZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.17
• 重原子数：
  40
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  62
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-[5-(tert-Butyl-diphenyl-silanyloxymethyl)-4-chloro-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-3-chloro-benzonitrile 在 triethylamine tris(hydrogen fluoride) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 3-Chloro-4-(4-chloro-5-hydroxymethyl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl)-benzonitrile
  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：

  1,1,2-乙烷三羧酸三乙酯 在 咪唑 、 甲醇 、 4-二甲氨基吡啶 、 sodium 、 sodium hydride 、 二异丁基氢化铝 、 臭氧 、 三乙胺 、 三氟乙酸 、 lithium hexamethyldisilazane 、 三氯氧磷 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 165.83h， 生成 4-[5-(tert-Butyl-diphenyl-silanyloxymethyl)-4-chloro-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-3-chloro-benzonitrile
  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