2-(2-Benzyloxy-5-cyanophenoxy)-4-(ethoxycarbonylmethyl)amino-5-nitro-6-(3-(dimethylaminocarbonyl)phenoxy)pyrimidine | 200011-89-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-(2-Benzyloxy-5-cyanophenoxy)-4-(ethoxycarbonylmethyl)amino-5-nitro-6-(3-(dimethylaminocarbonyl)phenoxy)pyrimidine
• 英文别名: ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]amino]acetate
• CAS: 200011-89-8
• 化学式: C₃₁H₂₈N₆O₈
• 分子量: 612.599
• InChiKey: ZFSCDGZHJFMJKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  45
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  182
• 氢给体数：
  1
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  2-(2-Benzyloxy-5-cyanophenoxy)-4-(ethoxycarbonylmethyl)amino-5-nitro-6-(3-(dimethylaminocarbonyl)phenoxy)pyrimidine 在 盐酸 、 锌 作用下， 以 四氢呋喃 为溶剂， 反应 0.5h， 以90%的产率得到3-[2-(2-Benzyloxy-5-cyano-phenoxy)-6-oxo-5,6,7,8-tetrahydro-pteridin-4-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
• 作为产物：
  描述：

  2-methylthio-4-chloro-5-nitro-6-(3-(dimethylaminocarbonyl)phenoxy)pyrimidine 在 oxone 、 caesium carbonate 作用下， 以 甲醇 、 水 、 乙腈 为溶剂， 反应 2.0h， 生成 2-(2-Benzyloxy-5-cyanophenoxy)-4-(ethoxycarbonylmethyl)amino-5-nitro-6-(3-(dimethylaminocarbonyl)phenoxy)pyrimidine
  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

• Bicyclic pyrimidine derivatives and their use as anti-coagulants
  申请人：Berlex Laboratories Inc.

  公开号：US05693641A1

  公开（公告）日：1997-12-02

  This invention is directed to bicyclic pyrimidine derivatives which are useful as anti-coagulants. This invention is also directed to pharmaceutical compositions containing the compounds of the invention, and methods of using the compounds to treat disease-states characterized by thrombotic activity.

  本发明涉及用作抗凝剂的双环嘧啶衍生物。本发明还涉及含有该发明化合物的制药组合物，以及使用该化合物治疗由血栓活性特征的疾病状态的方法。
• BICYCLIC PYRIMIDINE DERIVATIVES AND THEIR USE AS ANTI-COAGULANTS
  申请人：SCHERING AKTIENGESELLSCHAFT

  公开号：EP0922045B1

  公开（公告）日：2003-04-16
• US5693641A
  申请人：——

  公开号：US5693641A

  公开（公告）日：1997-12-02
• US5846970A
  申请人：——

  公开号：US5846970A

  公开（公告）日：1998-12-08
• US5846972A
  申请人：——

  公开号：US5846972A

  公开（公告）日：1998-12-08