tert-butyl (S)-2-((2-(diethylamino)-5-(3,5-dimethylisoxazol-4-yl)pyrimidin-4-yl)amino)-3-(4-((dimethylcarbamoyl)oxy)phenyl)propanoate | 1273561-34-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl (S)-2-((2-(diethylamino)-5-(3,5-dimethylisoxazol-4-yl)pyrimidin-4-yl)amino)-3-(4-((dimethylcarbamoyl)oxy)phenyl)propanoate
• CAS: 1273561-34-4
• 化学式: C₂₉H₄₀N₆O₅
• 分子量: 552.674
• InChiKey: PPTZIQOCKUBPQC-QHCPKHFHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.02
• 重原子数：
  40.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  122.92
• 氢给体数：
  1.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (S)-2-((2-(diethylamino)-5-(3,5-dimethylisoxazol-4-yl)pyrimidin-4-yl)amino)-3-(4-((dimethylcarbamoyl)oxy)phenyl)propanoate 在 甲酸 作用下， 生成 (2S)-2-[[2-(diethylamino)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
  参考文献：
  名称：

  Discovery of a potent, orally bioavailable pyrimidine VLA-4 antagonist effective in a sheep asthma model

  摘要：

  A series of N-(pyrimidin-4-yl)-phenylalanine VLA-4 antagonists is described. Optimization of substituents at the 2 and 5 positions of the pyrimidine ring gave 14, a very potent VLA-4 inhibitor which is orally active in a sheep asthma model. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.075
• 作为产物：
  描述：

  tert-butyl (S)-2-((2-chloro-5-iodopyrimidin-4-yl)amino)-3-(4-((dimethylcarbamoyl)oxy)phenyl)propanoate 在 potassium phosphate 、 四(三苯基膦)钯 作用下， 以 N,N-二甲基甲酰胺 、 异丙醇 为溶剂， 生成 tert-butyl (S)-2-((2-(diethylamino)-5-(3,5-dimethylisoxazol-4-yl)pyrimidin-4-yl)amino)-3-(4-((dimethylcarbamoyl)oxy)phenyl)propanoate
  参考文献：
  名称：

  Discovery of a potent, orally bioavailable pyrimidine VLA-4 antagonist effective in a sheep asthma model

  摘要：

  A series of N-(pyrimidin-4-yl)-phenylalanine VLA-4 antagonists is described. Optimization of substituents at the 2 and 5 positions of the pyrimidine ring gave 14, a very potent VLA-4 inhibitor which is orally active in a sheep asthma model. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.01.075