N-(4-(2-((3-(N-(tert-butyl)sulfamoyl)-5-(trifluoromethyl)benzyl)amino)-4-((2,2,2-trifluoroethyl)amino)pyrido[3,2-d]pyrimidin-6-yl)phenyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide | 1352577-51-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N-(4-(2-((3-(N-(tert-butyl)sulfamoyl)-5-(trifluoromethyl)benzyl)amino)-4-((2,2,2-trifluoroethyl)amino)pyrido[3,2-d]pyrimidin-6-yl)phenyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
• CAS: 1352577-51-5
• 化学式: C₃₂H₃₀F₉N₇O₃S
• 分子量: 763.687
• InChiKey: SSSYDWSAAVMEBV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.65
• 重原子数：
  52.0
• 可旋转键数：
  10.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  138.0
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  N-(4-(2-((3-(N-(tert-butyl)sulfamoyl)-5-(trifluoromethyl)benzyl)amino)-4-((2,2,2-trifluoroethyl)amino)pyrido[3,2-d]pyrimidin-6-yl)phenyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide 在 三氟乙酸 作用下， 反应 6.0h， 以45%的产率得到N-[4-[2-[[3-sulfamoyl-5-(trifluoromethyl)phenyl]methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
  参考文献：
  名称：

  Optimization of Pharmacokinetics through Manipulation of Physicochemical Properties in a Series of HCV Inhibitors

  摘要：

  A novel series of HCV replication inhibitors based on a pyrido[3,2-d]primidine core were optimized for pharmacokinetics (PK) in rats. Several associations between physicochemical properties and PK were identified and exploited to guide the design of compounds. In addition, a simple new metric that may aid in the prediction of bioavailability for compounds with higher polar surface area is described (3*HBD-cLogP).

  DOI：

  10.1021/ml200163b
• 作为产物：
  描述：

  1-三氟甲基环丙烷-1-羧酸 在 四(三苯基膦)钯 、 草酰氯 、 potassium carbonate 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 为溶剂， 反应 4.5h， 生成 N-(4-(2-((3-(N-(tert-butyl)sulfamoyl)-5-(trifluoromethyl)benzyl)amino)-4-((2,2,2-trifluoroethyl)amino)pyrido[3,2-d]pyrimidin-6-yl)phenyl)-1-(trifluoromethyl)cyclopropane-1-carboxamide
  参考文献：
  名称：

  Optimization of Pharmacokinetics through Manipulation of Physicochemical Properties in a Series of HCV Inhibitors

  摘要：

  A novel series of HCV replication inhibitors based on a pyrido[3,2-d]primidine core were optimized for pharmacokinetics (PK) in rats. Several associations between physicochemical properties and PK were identified and exploited to guide the design of compounds. In addition, a simple new metric that may aid in the prediction of bioavailability for compounds with higher polar surface area is described (3*HBD-cLogP).

  DOI：

  10.1021/ml200163b