2,6-dichloro-N-(1-(trifluoromethyl)cyclopropyl)pyrido[3,2-d]pyrimidin-4-amine | 1203655-76-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 2,6-dichloro-N-(1-(trifluoromethyl)cyclopropyl)pyrido[3,2-d]pyrimidin-4-amine
• 英文别名: (2,6-dichloro-pyrido[3,2-d]pyrimidin-4-yl)-(1-trifluoromethyl-cyclopropyl)-amine；2,6-dichloro-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidin-4-amine
• CAS: 1203655-76-8
• 化学式: C₁₁H₇Cl₂F₃N₄
• 分子量: 323.105
• InChiKey: RDEZBSHCVSIPOQ-UHFFFAOYSA-N

物化性质

• 沸点：
  374.7±42.0 °C(Predicted)
• 密度：
  1.724±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  50.7
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2,6-dichloro-N-(1-(trifluoromethyl)cyclopropyl)pyrido[3,2-d]pyrimidin-4-amine 在 四(三苯基膦)钯 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 N-甲基吡咯烷酮 、 乙二醇二甲醚 、 水 、 乙腈 为溶剂， 反应 2.58h， 生成 (R)-N2-(1-(4-(1H-1,2,4-triazol-1-yl)phenyl)ethyl)-6-(3-(methylsulfonyl)phenyl)-N4-(1-(trifluoromethyl)cyclopropyl)pyrido[3,2-d]pyrimidine-2,4-diamine bis(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：

  6-氯-1H-吡啶并[3,2-d]嘧啶-2,4-二酮 在 N,N-二异丙基乙胺 、 三氯氧磷 作用下， 以 四氢呋喃 为溶剂， 生成 2,6-dichloro-N-(1-(trifluoromethyl)cyclopropyl)pyrido[3,2-d]pyrimidin-4-amine
  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

文献信息

• [EN] 2,4,6-TRISUBSTITUTED PYRIDO (3,2-d) PYRIMIDINES USEFUL FOR TREATING VIRAL INFECTIONS<br/>[FR] PYRIDO(3,2-D)PYRIMIDINES TRISUBSTITUÉES EN POSITION 2,4,6 UTILES POUR TRAITER DES INFECTIONS VIRALES
  申请人：GILEAD SCIENCES INC

  公开号：WO2010002998A1

  公开（公告）日：2010-01-07

  Pyrido(3,2-d)pyrimidine derivatives represented by the structural formuia (Ia): wherein, R1, R2 and R3 are defined herein, pharmaceutical acceptable addition salts, stereochemical isomeric forms, N-oxides, solvates and pro-drugs thereof, for use in the treatment of hepatitis C.

  Pyrido(3,2-d)pyrimidine衍生物由结构式(Ia)表示：其中，R1、R2和R3在此处定义，其药用可接受的盐、立体化学异构体形式、N-氧化物、溶剂合物及其前药，用于治疗丙型肝炎。
• 2,4,6-TRISUBSTITUTED PYRIDO(3,2-d) PYRIMIDINES USEFUL FOR TREATING VIRAL INFECTIONS
  申请人：Canales Eda

  公开号：US20110123493A1

  公开（公告）日：2011-05-26

  Pyrido(3,2-d)pyrimidine derivatives represented by the structural formula (Ia): wherein, R 1 , R 2 and R 3 are defined herein, pharmaceutical acceptable addition salts, stereochemical isomeric forms, N-oxides, solvates and pro-drugs thereof, for use in the treatment of hepatitis C.

  该文描述了结构式(Ia)所代表的吡啶并[3,2-d]嘧啶衍生物：其中，R1、R2和R3在此定义，以及其药物可接受的加合盐、立体化学异构体形式、N-氧化物、溶剂化合物和前药，用于治疗丙型肝炎。
• US8536187B2
  申请人：——

  公开号：US8536187B2

  公开（公告）日：2013-09-17