2-[5-(benzylsulfonylamino)-2-methyl-6-oxopyrimidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-ethoxypiperidin-3-yl]acetamide | 195315-35-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吖庚因类
• 英文名称: 2-[5-(benzylsulfonylamino)-2-methyl-6-oxopyrimidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-ethoxypiperidin-3-yl]acetamide
• CAS: 195315-35-6
• 化学式: C₂₂H₃₁N₇O₅S
• 分子量: 505.598
• InChiKey: GBDXSVZTKVFOQN-PBVYKCSPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.33
• 重原子数：
  35.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  172.5
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2-[5-(benzylsulfonylamino)-2-methyl-6-oxopyrimidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-ethoxypiperidin-3-yl]acetamide 在 盐酸 作用下， 生成 N-((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-yl)-2-(2-methyl-6-oxo-5-phenylmethanesulfonylamino-6H-pyrimidin-1-yl)-acetamide
  参考文献：
  名称：

  Design and synthesis of a novel class of thrombin inhibitors incorporating heterocyclic dipeptide surrogates

  摘要：

  Several potent and selective inhibitors of thrombin incorporating novel heterocyclic peptide surrogates in the P-3-P-2 position of peptidyl argininals have been discovered. Illustrated in this article are three classes of heterocycles: pyridones, uracils, and pyrimidinones. The synthesis and biological activities of these unique aromatic heterocyclic derivatives are reported herein. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00258-8
• 作为产物：
  描述：

  t-butyl 2-methyl-5-benzylcarbonyloxyamino-6-oxo-1,6-dihydro-1-pyrimidinylacetate 在 palladium on activated charcoal N-甲基吗啉 、 氢气 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三氟乙酸 作用下， 以 乙醇 、 二氯甲烷 、 水 、 溶剂黄146 、 乙腈 为溶剂， 生成 2-[5-(benzylsulfonylamino)-2-methyl-6-oxopyrimidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-ethoxypiperidin-3-yl]acetamide
  参考文献：
  名称：

  Design and synthesis of a novel class of thrombin inhibitors incorporating heterocyclic dipeptide surrogates

  摘要：

  Several potent and selective inhibitors of thrombin incorporating novel heterocyclic peptide surrogates in the P-3-P-2 position of peptidyl argininals have been discovered. Illustrated in this article are three classes of heterocycles: pyridones, uracils, and pyrimidinones. The synthesis and biological activities of these unique aromatic heterocyclic derivatives are reported herein. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00258-8