N2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-6-chloro-N4-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine | 1318780-08-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-6-chloro-N4-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
• CAS: 1318780-08-3
• 化学式: C₁₈H₁₄ClF₃N₈
• 分子量: 434.811
• InChiKey: KVRUEQHUCFFJHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.85
• 重原子数：
  30.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  93.44
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  6-cyclopropyloxy-3-pyridinylboronic acid 、 N2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-6-chloro-N4-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 反应 0.83h， 以0.202 g的产率得到N2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-6-(6-cyclopropoxypyridin-3-yl)-N4-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
  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：

  2,4,6-三氯-吡啶并[3,2-d]嘧啶 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 N-甲基吡咯烷酮 为溶剂， 反应 18.0h， 生成 N2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-6-chloro-N4-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
  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