2-[fluoro-(4-fluorophenyl)-methyl]-4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidine hydrochloride | 1253968-46-5

• 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-[fluoro-(4-fluorophenyl)-methyl]-4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidine hydrochloride
• 英文别名: 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
• CAS: 1253968-46-5
• 化学式: C₂₄H₂₅F₂N₃*ClH
• 分子量: 429.94
• InChiKey: ARYYVHMAMILDOE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.15
• 重原子数：
  30
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  29
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-[4-fluorophenyl-hydroxymethyl]-4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidine hydrochloride 在 二乙胺基三氟化硫 、 盐酸 作用下， 以 MC 、 乙酸乙酯 为溶剂， 反应 1.0h， 以73%的产率得到2-[fluoro-(4-fluorophenyl)-methyl]-4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidine 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