3-(6-Chloro-pyridin-3-yl)-3-oxo-2-phenyl-propionic acid ethyl ester | 1026038-09-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(6-Chloro-pyridin-3-yl)-3-oxo-2-phenyl-propionic acid ethyl ester
• 英文别名: Ethyl 3-(6-chloropyridin-3-yl)-3-oxo-2-phenylpropanoate
• CAS: 1026038-09-4
• 化学式: C₁₆H₁₄ClNO₃
• 分子量: 303.745
• InChiKey: MFGWDXYKLMXSKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  56.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(6-Chloro-pyridin-3-yl)-3-oxo-2-phenyl-propionic acid ethyl ester 在 ammonium acetate 、 水 作用下， 以 乙醇 、 二乙二醇二甲醚 、 二甲基亚砜 、 正丁醇 为溶剂， 反应 45.0h， 生成 7-(6-Dimethylamino-pyridin-3-yl)-5,6-diphenyl-pyrido[2,3-d]pyrimidin-4-ylamine
  参考文献：
  名称：

  5,6,7-Trisubstituted 4-Aminopyrido[2,3-d]pyrimidines as Novel Inhibitors of Adenosine Kinase

  摘要：

  The synthesis and structure-activity relationship of a series of 5,6,7-trisubstituted 4-aminopyrido[2,3-d]pyrimidines as novel nonnucleoside adenosine kinase inhibitors is described. A variety of alkyl, aryl, and heteroaryl substituents were found to be tolerated at the C5, C6, and C7 positions of the pyridopyrimidine core. These studies have led to the identification of analogues that are potent inhibitors of adenosine kinase with in vivo analgesic activity.

  DOI：

  10.1021/jm030327l
• 作为产物：
  描述：

  6-氯吡啶-3-羰酰氯 、 苯乙酸乙酯 在 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 反应 2.0h， 生成 3-(6-Chloro-pyridin-3-yl)-3-oxo-2-phenyl-propionic acid ethyl ester
  参考文献：
  名称：

  5,6,7-Trisubstituted 4-Aminopyrido[2,3-d]pyrimidines as Novel Inhibitors of Adenosine Kinase

  摘要：

  The synthesis and structure-activity relationship of a series of 5,6,7-trisubstituted 4-aminopyrido[2,3-d]pyrimidines as novel nonnucleoside adenosine kinase inhibitors is described. A variety of alkyl, aryl, and heteroaryl substituents were found to be tolerated at the C5, C6, and C7 positions of the pyridopyrimidine core. These studies have led to the identification of analogues that are potent inhibitors of adenosine kinase with in vivo analgesic activity.

  DOI：

  10.1021/jm030327l

文献信息

• 5,6,7-Trisubstituted 4-Aminopyrido[2,3-<i>d</i>]pyrimidines as Novel Inhibitors of Adenosine Kinase
  作者：Richard J. Perner、Yu-Gui Gu、Chih-Hung Lee、Erol K. Bayburt、Jeffery McKie、Karen M. Alexander、Kathy L. Kohlhaas、Carol T. Wismer、Joe Mikusa、Michael F. Jarvis、Elizabeth A. Kowaluk、Shripad S. Bhagwat

  DOI：10.1021/jm030327l

  日期：2003.11.1

  The synthesis and structure-activity relationship of a series of 5,6,7-trisubstituted 4-aminopyrido[2,3-d]pyrimidines as novel nonnucleoside adenosine kinase inhibitors is described. A variety of alkyl, aryl, and heteroaryl substituents were found to be tolerated at the C5, C6, and C7 positions of the pyridopyrimidine core. These studies have led to the identification of analogues that are potent inhibitors of adenosine kinase with in vivo analgesic activity.