2-butoxy-9-(3-chloro-2,6-difluorobenzyl)-N-(pyridin-3-ylmethyl)-9H-purin-6-amine | 1048997-25-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 2-butoxy-9-(3-chloro-2,6-difluorobenzyl)-N-(pyridin-3-ylmethyl)-9H-purin-6-amine
• 英文别名: 9-(3-chloro-2,6-difluorobenzyl)-2-butoxy-N-(pyridin-3-ylmethyl)-9H-purin-6-amine；2-butoxy-9-[(3-chloro-2,6-difluorophenyl)methyl]-N-(pyridin-3-ylmethyl)purin-6-amine
• CAS: 1048997-25-6
• 化学式: C₂₂H₂₁ClF₂N₆O
• 分子量: 458.898
• InChiKey: PPNSWKUAQGWXCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  32
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  77.8
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  6-chloro-9-(3-chloro-2,6-difluorobenzyl)-2-(methylthio)-9H-purine 在 sodium 、 三乙胺 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 反应 10.0h， 生成 2-butoxy-9-(3-chloro-2,6-difluorobenzyl)-N-(pyridin-3-ylmethyl)-9H-purin-6-amine
  参考文献：
  名称：

  WO2019158655A5

  摘要：

  公开号：

  WO2019158655A5

文献信息

• Exploring 9-benzyl purines as inhibitors of glutamate racemase (MurI) in Gram-positive bacteria
  作者：Bolin Geng、Gloria Breault、Janelle Comita-Prevoir、Randy Petrichko、Charles Eyermann、Tomas Lundqvist、Peter Doig、Elise Gorseth、Brian Noonan

  DOI：10.1016/j.bmcl.2008.06.068

  日期：2008.8

  An early SAR study of a screening hit series has generated a series of 9-benzyl purines as inhibitors of bacterial glutamate racemase (MurI) with micromolar enzyme potency and improved physical properties. X-ray co-crystal EI structures were obtained.
• PYRIMIDINE DERIVATIVES FOR PREVENTION AND TREATMENT OF BACTERIAL INFECTIONS
  申请人：Universite De Liege

  公开号：EP3752506B1

  公开（公告）日：2022-12-14
• [EN] PYRIMIDINE DERIVATIVES FOR PREVENTION AND TREATMENT OF BACTERIAL INFECTIONS<br/>[FR] DÉRIVÉS DE PYRIMIDINE POUR PRÉVENIR ET TRAITER DES INFECTIONS BACTÉRIENNES
  申请人：UNIV LIEGE

  公开号：WO2019158655A1

  公开（公告）日：2019-08-22

  New pyrimidine derivatives of formula (I), optionally with a detectable isotope, pharmaceutical composition and method of preparation thereof. New pyrimidine derivatives for use in treatment or prevention of bacterial infection in a host mammal in need of such treatment or prevention and use as inhibitors of biofilm formation on a surface of biomaterial or medical device, particularly of cardiovascular device such as prosthetic heart valve or pacemakers. New pyrimidine derivatives for use as radiotracer in diagnosing or prognosing bacterial infection in a host mammal.
• WO2019158655A5
  申请人：——

  公开号：WO2019158655A5

  公开（公告）日：2022-01-20