N-(5-bromo-4-ethyl-2-thiazolyl)-2-[2-(1,1-dimethylethyl)phenoxy]-3-pyridinamine | 1119193-83-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-(5-bromo-4-ethyl-2-thiazolyl)-2-[2-(1,1-dimethylethyl)phenoxy]-3-pyridinamine
• 英文别名: 5-bromo-N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-4-ethyl-1,3-thiazol-2-amine
• CAS: 1119193-83-7
• 化学式: C₂₀H₂₂BrN₃OS
• 分子量: 432.384
• InChiKey: PNMOHVGPDIZFQM-UHFFFAOYSA-N

物化性质

• 沸点：
  500.5±60.0 °C(Predicted)
• 密度：
  1.361±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  47.04
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  N-(5-bromo-4-ethyl-2-thiazolyl)-2-[2-(1,1-dimethylethyl)phenoxy]-3-pyridinamine 、 苯硼酸 在 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 24.0h， 生成 N-(2-(2-(tert-butyl)phenoxy)pyridin-3-yl)-4-ethyl-5-phenylthiazol-2-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：

  1-(2-[2-(tert-butyl)phenoxy]pyridin-3-yl)thiourea 在 2,6-二甲基吡啶 、 N-溴代丁二酰亚胺(NBS) 、 溶剂黄146 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 N-(5-bromo-4-ethyl-2-thiazolyl)-2-[2-(1,1-dimethylethyl)phenoxy]-3-pyridinamine
  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