N-tert-butyl-3-chloro-5-((6-(4-fluorophenyl)-4-(1-(trifluoromethyl)cyclopropylamino)pyrido[3,2-d]pyrimidin-2-ylamino)methyl)benzenesulfonamide | 1352576-30-7

• 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-tert-butyl-3-chloro-5-((6-(4-fluorophenyl)-4-(1-(trifluoromethyl)cyclopropylamino)pyrido[3,2-d]pyrimidin-2-ylamino)methyl)benzenesulfonamide
• CAS: 1352576-30-7
• 化学式: C₂₈H₂₇ClF₄N₆O₂S
• 分子量: 623.074
• InChiKey: OLZWVHBKZKQMJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.68
• 重原子数：
  42.0
• 可旋转键数：
  8.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  108.9
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-tert-butyl-3-chloro-5-((6-(4-fluorophenyl)-4-(1-(trifluoromethyl)cyclopropylamino)pyrido[3,2-d]pyrimidin-2-ylamino)methyl)benzenesulfonamide 、 三氟乙酸 在 水 作用下， 反应 0.25h， 以56%的产率得到3-chloro-5-((6-(4-fluorophenyl)-4-(1-(trifluoromethyl)cyclopropylamino)pyrido[3,2-d]pyrimidin-2-ylamino)methyl)benzenesulfonamide trifluoroacetic acid salt
  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：

  2,4-二氯-6-(4-氟苯基)吡啶并[3,2-d]嘧啶 在 N,N-二异丙基乙胺 作用下， 以 N-甲基吡咯烷酮 为溶剂， 反应 30.0h， 生成 N-tert-butyl-3-chloro-5-((6-(4-fluorophenyl)-4-(1-(trifluoromethyl)cyclopropylamino)pyrido[3,2-d]pyrimidin-2-ylamino)methyl)benzenesulfonamide
  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