(S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[4-(pyridin-2-ylaminomethyl)-piperidin-1-yl]-2H-pyrimidin-1-yl}-propionic acid

• 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: (S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[4-(pyridin-2-ylaminomethyl)-piperidin-1-yl]-2H-pyrimidin-1-yl}-propionic acid
• 英文别名: (2S)-3-[5-methyl-2-oxo-4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]pyrimidin-1-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• 化学式: C₂₇H₃₂N₆O₅
• 分子量: 520.588
• InChiKey: ZNFLNPHHAFFHFM-QFIPXVFZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  38
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  137
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  ((E)-2-Methyl-3-piperidin-1-yl-thioacryloyl)-carbamic acid ethyl ester 、 2-(N-(piperid-4-ylmethyl)amino)-pyridine 、 alkaline earth salt of/the/ methylsulfuric acid 生成 (S)-2-Benzyloxycarbonylamino-3-{5-methyl-2-oxo-4-[4-(pyridin-2-ylaminomethyl)-piperidin-1-yl]-2H-pyrimidin-1-yl}-propionic acid
  参考文献：
  名称：

  Highly potent and selective αVβ3-receptor antagonists: solid-phase synthesis and SAR of 1-substituted 4-amino-1H-pyrimidin-2-ones

  摘要：

  Solid-phase synthesis and SAR of alpha(V)beta(3)-receptor antagonists based on a NI-substituted 4-amino-1H-pyrimidin-2-one scaffold are described. The most potent compounds exhibited IC50 values towards alpha(V)beta(3) in the nano- to subnanomolar range and high selectivity versus related integrins like alpha(IIb)beta(3). For selected examples efficacy in functional cellular assays was demonstrated. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(02)00931-9