6''-Amino-4''-(3-bromo-phenyl)-4-(tetrahydro-pyran-4-yloxyimino)-3,4,5,6-tetrahydro-2H-[1,2';5',2'']terpyridine-5''-carbonitrile | 727384-71-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 6''-Amino-4''-(3-bromo-phenyl)-4-(tetrahydro-pyran-4-yloxyimino)-3,4,5,6-tetrahydro-2H-[1,2';5',2'']terpyridine-5''-carbonitrile
• CAS: 727384-71-6
• 化学式: C₂₇H₂₇BrN₆O₂
• 分子量: 547.454
• InChiKey: VEQZFTVJOADXSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.18
• 重原子数：
  36.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  109.65
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  6''-Amino-4''-(3-bromo-phenyl)-4-(tetrahydro-pyran-4-yloxyimino)-3,4,5,6-tetrahydro-2H-[1,2';5',2'']terpyridine-5''-carbonitrile 、 formamide 在 tris formamide 作用下， 生成 5-(3-Bromophenyl)-7-[6-[4-(oxan-4-yloxyimino)piperidin-1-yl]pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine
  参考文献：
  名称：

  Pyridopyrimidine analogues as novel adenosine kinase inhibitors

  摘要：

  A novel series of pyridopyrimidine analogues 9 was identified as potent adenosine kinase inhibitors based on the SAR and computational studies. Substitution of the C7 position of the pyridopyrimidino core with C2 ' substituted pyridino moiety increased the in vivo potency and enhanced oral bioavailability of these adenosine kinase inhibitors. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00375-4
• 作为产物：
  描述：

  6-氯吡啶-3-羰酰氯 在 ammonium acetate 、 三乙胺 、 丙二酸二甲酯 、 magnesium chloride 作用下， 以 乙醇 、 1,2-二氯乙烷 为溶剂， 生成 6''-Amino-4''-(3-bromo-phenyl)-4-(tetrahydro-pyran-4-yloxyimino)-3,4,5,6-tetrahydro-2H-[1,2';5',2'']terpyridine-5''-carbonitrile
  参考文献：
  名称：

  Pyridopyrimidine analogues as novel adenosine kinase inhibitors

  摘要：

  A novel series of pyridopyrimidine analogues 9 was identified as potent adenosine kinase inhibitors based on the SAR and computational studies. Substitution of the C7 position of the pyridopyrimidino core with C2 ' substituted pyridino moiety increased the in vivo potency and enhanced oral bioavailability of these adenosine kinase inhibitors. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00375-4