3-[9-Benzyl-2-(2-benzyloxy-5-cyano-phenoxy)-8-methyl-9H-purin-6-yloxy]-N,N-dimethyl-benzamide | 203925-97-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-[9-Benzyl-2-(2-benzyloxy-5-cyano-phenoxy)-8-methyl-9H-purin-6-yloxy]-N,N-dimethyl-benzamide
• 英文别名: 3-[9-benzyl-2-(5-cyano-2-phenylmethoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide
• CAS: 203925-97-7
• 化学式: C₃₆H₃₀N₆O₄
• 分子量: 610.672
• InChiKey: WEBYALKYIHKVNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  46
• 可旋转键数：
  10
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  115
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  3-[9-Benzyl-2-(2-benzyloxy-5-cyano-phenoxy)-8-methyl-9H-purin-6-yloxy]-N,N-dimethyl-benzamide 在 盐酸 、 氨 作用下， 以 乙醇 为溶剂， 生成 2-(2-hydroxy-5-amidinophenoxy)-6-(3-dimethylaminocarbonyl)phenoxy-8-methyl-9-benzylpurine
  参考文献：
  名称：

  Design, synthesis, and biological activity of novel purine and bicyclic pyrimidine factor Xa inhibitors

  摘要：

  The synthesis of amidinoaryloxy 9-benzyl-8-methyl-9H-purine, 7,8-dihydropteridine-6(5H)-one and 5,7-dihydropyrimido[4,5-b][1,4]oxazine-6-one inhibitors of Factor Xa is described. These compounds show nanomolar potency against FXa and maintain high selectivity over thrombin and trypsin. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00386-2
• 作为产物：
  描述：

  3-(6-Benzylamino-2-methanesulfonyl-5-nitro-pyrimidin-4-yloxy)-N,N-dimethyl-benzamide 在 盐酸 、 caesium carbonate 、 锌 作用下， 以 四氢呋喃 、 乙腈 为溶剂， 190.0 ℃ 、66.66 Pa 条件下， 反应 0.5h， 生成 3-[9-Benzyl-2-(2-benzyloxy-5-cyano-phenoxy)-8-methyl-9H-purin-6-yloxy]-N,N-dimethyl-benzamide
  参考文献：
  名称：

  Design, synthesis, and biological activity of novel purine and bicyclic pyrimidine factor Xa inhibitors

  摘要：

  The synthesis of amidinoaryloxy 9-benzyl-8-methyl-9H-purine, 7,8-dihydropteridine-6(5H)-one and 5,7-dihydropyrimido[4,5-b][1,4]oxazine-6-one inhibitors of Factor Xa is described. These compounds show nanomolar potency against FXa and maintain high selectivity over thrombin and trypsin. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00386-2

文献信息

• PURINE DERIVATIVES AND THEIR USE AS ANTI-COAGULANTS
  申请人：SCHERING AKTIENGESELLSCHAFT

  公开号：EP0920430B1

  公开（公告）日：2003-09-24
• US5753635A
  申请人：——

  公开号：US5753635A

  公开（公告）日：1998-05-19
• Design, synthesis, and biological activity of novel purine and bicyclic pyrimidine factor Xa inhibitors
  作者：Brad O. Buckman、Raju Mohan、Sunil Koovakkat、Amy Liang、Lan Trinh、Michael M. Morrissey

  DOI：10.1016/s0960-894x(98)00386-2

  日期：1998.8

  The synthesis of amidinoaryloxy 9-benzyl-8-methyl-9H-purine, 7,8-dihydropteridine-6(5H)-one and 5,7-dihydropyrimido[4,5-b][1,4]oxazine-6-one inhibitors of Factor Xa is described. These compounds show nanomolar potency against FXa and maintain high selectivity over thrombin and trypsin. (C) 1998 Elsevier Science Ltd. All rights reserved.