N,N'-bis[7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-ylidene]heptane-1,7-diamine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: N,N'-bis[7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-ylidene]heptane-1,7-diamine
• 英文别名: N-[7-(7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-ylideneamino)heptyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine
• 化学式: C₃₃H₄₂N₆
• 分子量: 522.737
• InChiKey: ULFJNPNHAXUVGS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  39
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  55.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,7-二氨基庚烷 、 7,8,9,10-tetrahydroazepino[2,1-b]quinazoline-12(6H)-thione 在 silver nitrate 、 三乙胺 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以35%的产率得到N,N'-bis[7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6H)-ylidene]heptane-1,7-diamine
  参考文献：
  名称：

  Homobivalent Quinazolinimines as Novel Nanomolar Inhibitors of Cholinesterases with Dirigible Selectivity toward Butyrylcholinesterase

  摘要：

  Homobivalent dimers of quinazolinimines, which bridge the imine nitrogen atoms via a hepta-and an octamethylene spacer, with different ring sizes of the alicycles were synthesized from the corresponding quinazolinethiones. The resulting compounds show > 100-fold increase of inhibitory activities compared to related monomeric compounds yielding low-nanomolar inhibitors. For heptamethylene dimers, mixed inhibition profiles were obtained, whereas for the octamethylene compounds selectivity toward butyrylcholinesterase (> 180) can be achieved with an eight-membered alicycle.

  DOI：

  10.1021/jm060682m

文献信息

• Homobivalent Quinazolinimines as Novel Nanomolar Inhibitors of Cholinesterases with Dirigible Selectivity toward Butyrylcholinesterase
  作者：Michael Decker

  DOI：10.1021/jm060682m

  日期：2006.9.1

  Homobivalent dimers of quinazolinimines, which bridge the imine nitrogen atoms via a hepta-and an octamethylene spacer, with different ring sizes of the alicycles were synthesized from the corresponding quinazolinethiones. The resulting compounds show > 100-fold increase of inhibitory activities compared to related monomeric compounds yielding low-nanomolar inhibitors. For heptamethylene dimers, mixed inhibition profiles were obtained, whereas for the octamethylene compounds selectivity toward butyrylcholinesterase (> 180) can be achieved with an eight-membered alicycle.