6-[6-(methylamino)pyridin-3-yl]-12-(1-methylpyrazol-4-yl)-3-[2-[(2S)-oxolan-2-yl]ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one | 1431433-73-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 6-[6-(methylamino)pyridin-3-yl]-12-(1-methylpyrazol-4-yl)-3-[2-[(2S)-oxolan-2-yl]ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
• CAS: 1431433-73-6
• 化学式: C₂₅H₂₅N₇O₃
• 分子量: 471.519
• InChiKey: JFIAVEATUHYZRN-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  111
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-diazo-1-[(2S)-oxolan-2-yl]ethanone 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 lithium aluminium tetrahydride 、 正丁基锂 、 偶氮二甲酸二异丙酯 、 水 、 silver benzoate 、 potassium carbonate 、 三乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二甲基亚砜 为溶剂， 生成 6-[6-(methylamino)pyridin-3-yl]-12-(1-methylpyrazol-4-yl)-3-[2-[(2S)-oxolan-2-yl]ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
  参考文献：
  名称：

  Nucleotide competing reverse transcriptase inhibitors: Discovery of a series of non-basic benzofurano[3,2-d]pyrimidin-2-one derived inhibitors

  摘要：

  A HTS screen led to the identification of a benzofurano[3,2-d]pyrimidin-2-one core structure which upon further optimization resulted in 1 as a potent HIV-1 nucleotide competing reverse transcriptase inhibitor (NcRTI). Investigation of the SAR at N-1 allowed significant improvements in potency and when combined with the incorporation of heterocycles at C-8 resulted in potent analogues not requiring a basic amine to achieve antiviral activity. Additional modifications at N-1 resulted in 33 which demonstrated excellent antiviral potency and improved physicochemical properties. (C) 2013 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2013.02.021