2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1,6-dimethyl-3,4-dihydro-1H-isoquinoline | 1253968-42-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1,6-dimethyl-3,4-dihydro-1H-isoquinoline
• CAS: 1253968-42-1
• 化学式: C₁₇H₂₀ClN₃
• 分子量: 301.819
• InChiKey: HUJOVRWHYZRKKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  29
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1,6-dimethyl-3,4-dihydro-1H-isoquinoline 、 对氟苯甲酰氯 在 三正丁基氢锡 、 lithium diisopropyl amide 、 盐酸 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 反应 6.0h， 生成 [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanone;hydrochloride
  参考文献：
  名称：

  Novel pyrimidines as acid pump antagonists (APAs)

  摘要：

  A series of pyrimidine derivatives as acid pump antagonists (APAs) was synthesized and the inhibitory activities against H+/K+ ATPase isolated from hog gastric mucosa were determined. After elaborating on substituents at C2 and C4 position of the pyrimidine scaffold, we have observed that the compound 7h is a potent APA with H+/K+ ATPase, IC50 = 52 nM. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.007
• 作为产物：
  描述：

  2,4-二氯-5,6-二甲基嘧啶 、 1,6-dimethyl-1,2,3,4-tetraisoquinoline 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 2-(2-chloro-5,6-dimethylpyrimidin-4-yl)-1,6-dimethyl-3,4-dihydro-1H-isoquinoline
  参考文献：
  名称：

  Novel pyrimidines as acid pump antagonists (APAs)

  摘要：

  A series of pyrimidine derivatives as acid pump antagonists (APAs) was synthesized and the inhibitory activities against H+/K+ ATPase isolated from hog gastric mucosa were determined. After elaborating on substituents at C2 and C4 position of the pyrimidine scaffold, we have observed that the compound 7h is a potent APA with H+/K+ ATPase, IC50 = 52 nM. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.007