2-chloro-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7,9-dihydro-8H-purin-8-one | 1144045-41-9

• 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-chloro-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7,9-dihydro-8H-purin-8-one
• CAS: 1144045-41-9
• 化学式: C₁₉H₁₃ClF₂N₄O₂
• 分子量: 402.788
• InChiKey: FXVMPGGJVOMLDU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.57
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  61.94
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  噻吩乙胺 、 2-chloro-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7,9-dihydro-8H-purin-8-one 以 N,N-二甲基乙酰胺 为溶剂， 生成 7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-thiophenyl-2-ethylamino)-7H-purin-8(9H)-one
  参考文献：
  名称：

  Synthesis and SAR studies of trisubstituted purinones as potent and selective adenosine A2A receptor antagonists

  摘要：

  A series of trisubstituted purinones was synthesized and evaluated as A(2A) receptor antagonists. The A2A structure-activity relationships at the three substituted positions were studied and selectivity against the A(1) receptor was investigated. One antagonist 12o exhibits a K-i of 9 nM in an A(2A) binding assay, a K-b of 18 nM in an A2A cAMP functional assay, and is 220-fold selective over the A1 receptor. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.042
• 作为产物：
  描述：

  2-chloro-9-(3-methoxyphenyl)-7H-purin-8(9H)-one 、 2,6-二氟溴苄 在 polystyrene-bound 2-tert-butylimino-2-diethylamino-1,3-dimethyl-perhydro-1,3,2-diazaphosphorine 作用下， 以 乙腈 为溶剂， 以92%的产率得到2-chloro-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7,9-dihydro-8H-purin-8-one
  参考文献：
  名称：

  Synthesis and SAR studies of trisubstituted purinones as potent and selective adenosine A2A receptor antagonists

  摘要：

  A series of trisubstituted purinones was synthesized and evaluated as A(2A) receptor antagonists. The A2A structure-activity relationships at the three substituted positions were studied and selectivity against the A(1) receptor was investigated. One antagonist 12o exhibits a K-i of 9 nM in an A(2A) binding assay, a K-b of 18 nM in an A2A cAMP functional assay, and is 220-fold selective over the A1 receptor. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.042