tert-butyl 4-(6-chloro-2-((4-methoxyphenyl)amino)pyrimidin-4-yl)-1,4-diazepane-1-carboxylate | 1359691-24-9

• 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: tert-butyl 4-(6-chloro-2-((4-methoxyphenyl)amino)pyrimidin-4-yl)-1,4-diazepane-1-carboxylate
• CAS: 1359691-24-9
• 化学式: C₂₁H₂₈ClN₅O₃
• 分子量: 433.938
• InChiKey: ILNGLXMHJRQXQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.33
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  79.82
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(6-chloro-2-((4-methoxyphenyl)amino)pyrimidin-4-yl)-1,4-diazepane-1-carboxylate 、 3-氟-4-甲氧基苯胺 在 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium tert-butylate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 作用下， 以 1,4-二氧六环 为溶剂， 生成 Tert-butyl 4-[6-(3-fluoro-4-methoxyanilino)-2-(4-methoxyanilino)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
  参考文献：
  名称：

  Synthesis and biological evaluation of novel pyrimidine derivatives as sub-micromolar affinity ligands of GalR2

  摘要：

  GalR1 and GalR2 represent unique pharmacological targets for treatment of seizures and epilepsy. A novel series of 2,4,6-triaminopyrimidine derivatives were synthesized and found to have sub-micromolar affinity for GalR2. Optimization of a series of 2,4,6-triaminopyrimidines led to the discovery of several analogs with IC50 values ranging from 0.3 to 1 mu M. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.033
• 作为产物：
  描述：

  1,4-二氮杂环庚烷-1-甲酸叔丁酯 在 三乙胺 、 N,N-二异丙基乙胺 作用下， 以 正丁醇 为溶剂， 反应 0.5h， 生成 tert-butyl 4-(6-chloro-2-((4-methoxyphenyl)amino)pyrimidin-4-yl)-1,4-diazepane-1-carboxylate
  参考文献：
  名称：

  Synthesis and biological evaluation of novel pyrimidine derivatives as sub-micromolar affinity ligands of GalR2

  摘要：

  GalR1 and GalR2 represent unique pharmacological targets for treatment of seizures and epilepsy. A novel series of 2,4,6-triaminopyrimidine derivatives were synthesized and found to have sub-micromolar affinity for GalR2. Optimization of a series of 2,4,6-triaminopyrimidines led to the discovery of several analogs with IC50 values ranging from 0.3 to 1 mu M. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.09.033