{5-[1-(tert-Butyl-dimethyl-silanyloxymethyl)-but-3-enyl]-6-chloro-2-methyl-pyrimidin-4-yl}-(2,4-dichloro-phenyl)-amine | 474103-26-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: {5-[1-(tert-Butyl-dimethyl-silanyloxymethyl)-but-3-enyl]-6-chloro-2-methyl-pyrimidin-4-yl}-(2,4-dichloro-phenyl)-amine
• 英文别名: 5-[1-[tert-butyl(dimethyl)silyl]oxypent-4-en-2-yl]-6-chloro-N-(2,4-dichlorophenyl)-2-methylpyrimidin-4-amine
• CAS: 474103-26-9
• 化学式: C₂₂H₃₀Cl₃N₃OSi
• 分子量: 486.944
• InChiKey: UYWNLDLWOXXXTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.17
• 重原子数：
  30
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  47
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  {5-[1-(tert-Butyl-dimethyl-silanyloxymethyl)-but-3-enyl]-6-chloro-2-methyl-pyrimidin-4-yl}-(2,4-dichloro-phenyl)-amine 在 4-二甲氨基吡啶 、 triethylamine tris(hydrogen fluoride) 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 39.0h， 生成 [6-Chloro-5-(1-hydroxymethyl-but-3-enyl)-2-methyl-pyrimidin-4-yl]-(2,4-dichloro-phenyl)-carbamic acid tert-butyl ester
  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 、 sodium 、 sodium hydride 、 二异丁基氢化铝 、 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 61.08h， 生成 {5-[1-(tert-Butyl-dimethyl-silanyloxymethyl)-but-3-enyl]-6-chloro-2-methyl-pyrimidin-4-yl}-(2,4-dichloro-phenyl)-amine
  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