tert-butyl N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-N-[5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate | 901308-39-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: tert-butyl N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-N-[5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
• CAS: 901308-39-2
• 化学式: C₃₇H₄₅F₃N₄O₄S
• 分子量: 698.85
• InChiKey: KMVLZIXKAFSIGN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.8
• 重原子数：
  49
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  105
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-N-[5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以96%的产率得到2-(2-tert-Butylphenoxy)-N-(5-(3-(3-(dimethylamino)-2,2-dimethylpropoxy)phenyl)-4-(trifluoromethyl)thiazol-2-yl)pyridin-3-amine
  参考文献：
  名称：

  2-Aminothiazole based P2Y1 antagonists as novel antiplatelet agents

  摘要：

  ADP receptors, P2Y(1) and P2Y(12) have been recognized as potential targets for antithrombotic drugs. A series of P2Y(1) antagonists that contain 2-aminothiazoles as urea surrogates were discovered. Extensive SAR of the thiazole ring is described. The most potent compound 7j showed good P2Y(1) binding (K-i = 12 nM), moderate antagonism of platelet aggregation (PA IC50 = 5.2 mu M) and acceptable PK in rats. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.025
• 作为产物：
  描述：

  2-(2-叔丁基苯氧基)吡啶-3-胺 在 2,6-二甲基吡啶 、 4-二甲氨基吡啶 、 N-溴代丁二酰亚胺(NBS) 、 四(三苯基膦)钯 、 偶氮二甲酸二叔丁酯 、 sodium carbonate 、 溶剂黄146 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 76.0h， 生成 tert-butyl N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-N-[5-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamate
  参考文献：
  名称：

  2-Aminothiazole based P2Y1 antagonists as novel antiplatelet agents

  摘要：

  ADP receptors, P2Y(1) and P2Y(12) have been recognized as potential targets for antithrombotic drugs. A series of P2Y(1) antagonists that contain 2-aminothiazoles as urea surrogates were discovered. Extensive SAR of the thiazole ring is described. The most potent compound 7j showed good P2Y(1) binding (K-i = 12 nM), moderate antagonism of platelet aggregation (PA IC50 = 5.2 mu M) and acceptable PK in rats. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.05.025

文献信息

• HETEROARYL COMPOUNDS AS P2Y1 RECEPTOR INHIBITORS
  申请人：Sutton James C.

  公开号：US20100093689A1

  公开（公告）日：2010-04-15

  The present invention provides novel heteroaryl compounds and analogues thereof, which are selective inhibitors of the human P2Y 1 receptor. The invention also provides for various pharmaceutical compositions of the same and methods for treating diseases responsive to modulation of P2Y 1 receptor activity.

  本发明提供了新型杂环芳基化合物及其类似物，它们是选择性抑制人类P2Y1受体的药物。本发明还提供了各种该药物的制剂和调节P2Y1受体活性治疗疾病的方法。
• US7645778B2
  申请人：——

  公开号：US7645778B2

  公开（公告）日：2010-01-12
• US8273772B2
  申请人：——

  公开号：US8273772B2

  公开（公告）日：2012-09-25
• 2-Aminothiazole based P2Y1 antagonists as novel antiplatelet agents
  作者：Zulan Pi、James Sutton、John Lloyd、Ji Hua、Laura Price、Qimin Wu、Ming Chang、Joanna Zheng、Robert Rehfuss、Christine S. Huang、Ruth R. Wexler、Patrick Y.S. Lam

  DOI：10.1016/j.bmcl.2013.05.025

  日期：2013.7

  ADP receptors, P2Y(1) and P2Y(12) have been recognized as potential targets for antithrombotic drugs. A series of P2Y(1) antagonists that contain 2-aminothiazoles as urea surrogates were discovered. Extensive SAR of the thiazole ring is described. The most potent compound 7j showed good P2Y(1) binding (K-i = 12 nM), moderate antagonism of platelet aggregation (PA IC50 = 5.2 mu M) and acceptable PK in rats. (C) 2013 Elsevier Ltd. All rights reserved.