tert-butyl 4-(2,6-dichloropyrimidin-4-yl)-1,4-diazepane-1-carboxylate | 1359691-29-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: tert-butyl 4-(2,6-dichloropyrimidin-4-yl)-1,4-diazepane-1-carboxylate
• CAS: 1359691-29-4
• 化学式: C₁₄H₂₀Cl₂N₄O₂
• 分子量: 347.244
• InChiKey: IWZBAUHDYYOCMO-UHFFFAOYSA-N

物化性质

• 沸点：
  475.6±45.0 °C(Predicted)
• 密度：
  1.295±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.23
• 重原子数：
  22.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  58.56
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(2,6-dichloropyrimidin-4-yl)-1,4-diazepane-1-carboxylate 在 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium tert-butylate 、 N,N-二异丙基乙胺 、 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 、 正丁醇 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：

  2,4,6-三氯嘧啶 、 1,4-二氮杂环庚烷-1-甲酸叔丁酯 在 三乙胺 作用下， 反应 0.5h， 生成 tert-butyl 4-(2,6-dichloropyrimidin-4-yl)-1,4-diazepane-1-carboxylate 、 tert-butyl 4-(4,6-dichloropyrimidin-2-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