2-丁氧基-9-(2,6-二氟苄基)-N-甲基-9H-嘌呤-6-胺 | 1048997-23-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 中文名称: 2-丁氧基-9-(2,6-二氟苄基)-N-甲基-9H-嘌呤-6-胺
• 英文名称: 2-butoxy-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine
• 英文别名: 9-(2,6-difluorobenzyl)-2-butoxy-N-methyl-9H-purin-6-amine；2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-methylpurin-6-amine
• CAS: 1048997-23-4
• 化学式: C₁₇H₁₉F₂N₅O
• 分子量: 347.368
• InChiKey: KDPDVHGYVJHYIB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  64.9
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-chloro-9-(2,6-difluorobenzyl)-N-methyl-9H-purin-6-amine 、 正丁醇 在 sodium hydroxide 作用下， 以 正丁醇 为溶剂， 生成 2-丁氧基-9-(2,6-二氟苄基)-N-甲基-9H-嘌呤-6-胺
  参考文献：
  名称：

  Exploring 9-benzyl purines as inhibitors of glutamate racemase (MurI) in Gram-positive bacteria

  摘要：

  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.

  DOI：

  10.1016/j.bmcl.2008.06.068

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.