2-Methylthio-4-(ethoxycarbonylmethyl)amino-5-nitro-6-(3-(dimethylaminocarbonyl)-phenoxy)pyrimidine | 200011-86-5

• 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-Methylthio-4-(ethoxycarbonylmethyl)amino-5-nitro-6-(3-(dimethylaminocarbonyl)-phenoxy)pyrimidine
• 英文别名: ethyl 2-[[6-[3-(dimethylcarbamoyl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]acetate
• CAS: 200011-86-5
• 化学式: C₁₈H₂₁N₅O₆S
• 分子量: 435.461
• InChiKey: FTYGZVCEYQKIFX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  30
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  165
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  2-Methylthio-4-(ethoxycarbonylmethyl)amino-5-nitro-6-(3-(dimethylaminocarbonyl)-phenoxy)pyrimidine 在 oxone 、 caesium carbonate 作用下， 以 甲醇 、 水 、 乙腈 为溶剂， 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
• 作为产物：
  描述：

  2-甲硫基-4,6-二氯-5-硝基嘧啶 在 caesium carbonate 作用下， 以 乙腈 为溶剂， 反应 2.0h， 生成 2-Methylthio-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：US05846972A1

  公开（公告）日：1998-12-08

  This invention is directed to bicyclic pyrimidine derivatives of the following formulae: ##STR1## where A is --O--and Z.sup.1,Z.sup.2,R.sup.1, R.sup.2, R.sup.3, R.sup.4, R.sup.5, R.sup.6,R.sup.7 are defined herein. These compounds are useful as anti-coagulants. This invention is also directed to pharmaceutical compositions containing these compounds and methods of using the compounds to treat disease-states characterized by thrombotic activity.

  本发明涉及以下式子的双环嘧啶衍生物：##STR1## 其中A为--O--，Z.sup.1，Z.sup.2，R.sup.1，R.sup.2，R.sup.3，R.sup.4，R.sup.5，R.sup.6，R.sup.7在此被定义。这些化合物可用作抗凝剂。本发明还涉及含有这些化合物的药物组合物以及使用这些化合物治疗由血栓活动表现出的疾病状态的方法。
• US5846972A
  申请人：——

  公开号：US5846972A

  公开（公告）日：1998-12-08
• 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.