tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate | 630118-53-5

• 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 (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
• CAS: 630118-53-5
• 化学式: C₂₄H₃₄N₆O₆
• 分子量: 502.571
• InChiKey: RRYDRQBDAMHHBG-SFHVURJKSA-N

物化性质

• 沸点：
  651.4±65.0 °C(Predicted)
• 密度：
  1.246±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  36
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  143
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate 在 吡啶 、 palladium on activated charcoal 、 氢气 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Arylsulfonamide pyrimidines as VLA-4 antagonists

  摘要：

  A series of (S)-2-(2-(diethylamino)-5-(N-alkyl-N-sulfonamido)pyrimidin-4-ylamino)-3-(4-(carbamoyloxy)phenyl)propanoic acid is discovered as orally available VLA-4 antagonists. Representative compounds 11b and 11p showed efficacy in multiple in vivo animal models. The in vitro selectivity of 11p is also described. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.010
• 作为产物：
  描述：

  L-酪氨酸叔丁酯 在 二乙基异丙基胺 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 异丙醇 为溶剂， 生成 tert-butyl (2S)-2-[[2-(diethylamino)-5-nitropyrimidin-4-yl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoate
  参考文献：
  名称：

  Arylsulfonamide pyrimidines as VLA-4 antagonists

  摘要：

  A series of (S)-2-(2-(diethylamino)-5-(N-alkyl-N-sulfonamido)pyrimidin-4-ylamino)-3-(4-(carbamoyloxy)phenyl)propanoic acid is discovered as orally available VLA-4 antagonists. Representative compounds 11b and 11p showed efficacy in multiple in vivo animal models. The in vitro selectivity of 11p is also described. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.03.010

文献信息

• Arylsulfonamide pyrimidines as VLA-4 antagonists
  作者：Ying-zi Xu、Andrei W. Konradi、Frederique Bard、Michael Dappen、Lilibeth Dofiles、Mark Dreyer、Ian Gallager、Caroline Garrido、Mike Krimm、Zhenmei Liao、Elizabeth Messersmith、Linda Mutter、Michael A. Pleiss、Bhushan Samant、Christopher M. Semko、Jennifer Smith、Frank Stappenbeck、Brian Stupi、Chris Vandervert、Brent Welch、Brian Wipke、Ted Yednock

  DOI：10.1016/j.bmcl.2013.03.010

  日期：2013.5

  A series of (S)-2-(2-(diethylamino)-5-(N-alkyl-N-sulfonamido)pyrimidin-4-ylamino)-3-(4-(carbamoyloxy)phenyl)propanoic acid is discovered as orally available VLA-4 antagonists. Representative compounds 11b and 11p showed efficacy in multiple in vivo animal models. The in vitro selectivity of 11p is also described. (C) 2013 Elsevier Ltd. All rights reserved.