4-((6-chloro-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-ylamino)methyl)benzenesulfonamide | 1036738-25-6

• 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: 4-((6-chloro-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-ylamino)methyl)benzenesulfonamide
• 英文别名: 4-[[[6-Chloro-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
• CAS: 1036738-25-6
• 化学式: C₁₆H₁₄ClF₃N₆O₂S
• 分子量: 446.84
• InChiKey: WERFZRNLWFFQDS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  131
• 氢给体数：
  3
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  2-(4-methoxy-3-(methylsulfonyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane 、 4-((6-chloro-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-ylamino)methyl)benzenesulfonamide 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 碳酸氢钠 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 生成 4-((6-(4-methoxy-3-(methylsulfonyl)phenyl)-4-(2,2,2-trifluoroethylamino)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
• 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 4-((6-chloro-4-(2,2,2-trifluoroethylamino)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

文献信息

• PYRIDO(3,2-d)PYRIMIDINES USEFUL FOR TREATING VIRAL INFECTIONS
  申请人：Bondy Steven S.

  公开号：US20080182870A1

  公开（公告）日：2008-07-31

  Pyrido(3,2-d)pyrimidine derivatives represented by the structural formula (I): wherein: R 4 is hydrogen, and R 1 , R 2 and R 3 together provide a specific substitution pattern, pharmaceutical acceptable addition salts, stereochemical isomeric forms, N-oxides, solvates and pro-drugs thereof, are useful in the treatment of hepatitis C.

  结构式（I）所代表的吡啶并（3,2-d）嘧啶衍生物：其中：R4为氢，且R1、R2和R3共同提供一种特定的取代模式，其药用可接受的加盐物、立体化学异构体形式、N-氧化物、溶剂合物和前药，可用于治疗丙型肝炎。
• US8729089B2
  申请人：——

  公开号：US8729089B2

  公开（公告）日：2014-05-20
• [EN] PYRIDO(3,2-D)PYRIMIDINES USEFUL FOR TREATING VIRAL INFECTIONS<br/>[FR] PYRIDO(3,2-D)PYRIMIDINES UTILES POUR LE TRAITEMENT D'INFECTIONS VIRALES
  申请人：GILEAD SCIENCES INC

  公开号：WO2008077651A1

  公开（公告）日：2008-07-03

  [EN] Pyrido(3,2-d)pyrimidine derivatives represented by the structural formula (I), wherein: R₄ is hydrogen, and R₁, R₂ and R₃ together provide a specific substitution pattern, pharmaceutical acceptable addition salts, stereochemical isomeric forms, N-oxides, solvates and pro-drugs thereof, are useful in the treatment of hepatitis C.
  [FR] La présente invention concerne des dérivés de pyrido(3,2-d)pyrimidines représentés par la formule développée (I), dans laquelle R₄ est un atome d'hydrogène et R₁, R₂ et R₃ fournissent ensemble un schéma de substitution spécifique, ainsi que des sels d'addition, des formes isomères stéréochimiques, des N-oxydes, des solvates et des promédicaments pharmaceutiquement acceptables de ces composés, utiles pour le traitement de l'hépatite C.