N'-[4,6-bis(1-phenylpyrazol-4-ylamino)-1,3,5-triazin-2-yl]-N-[4,6-bis(4-pyrazol-1-ylphenylamino)-1,3,5-triazin-2-yl]-4-aminobenzylamine | 1207194-72-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: N'-[4,6-bis(1-phenylpyrazol-4-ylamino)-1,3,5-triazin-2-yl]-N-[4,6-bis(4-pyrazol-1-ylphenylamino)-1,3,5-triazin-2-yl]-4-aminobenzylamine
• 英文别名: 4-[[4-[[4,6-bis[(1-phenylpyrazol-4-yl)imino]-1H-1,3,5-triazin-2-yl]amino]phenyl]methylimino]-2-N,6-N-bis(4-pyrazol-1-ylphenyl)-1H-1,3,5-triazine-2,6-diamine
• CAS: 1207194-72-6
• 化学式: C₄₉H₄₀N₂₀
• 分子量: 908.991
• InChiKey: WRWIREIOKZPMDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  69
• 可旋转键数：
  17
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.02
• 拓扑面积：
  221
• 氢给体数：
  6
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  N-(4-aminobenzyl)-N',N''-bis-(4-pyrazol-1-yl-phenyl)-[1,3,5]triazine-2,4,6-triamine 、 6-chloro-N,N'-bis-(1-phenyl-1H-pyrazol-4-yl)-[1,3,5]triazine-2,4-diamine 在 N,N-二异丙基乙胺 作用下， 以 二甲基亚砜 为溶剂， 反应 0.17h， 以98%的产率得到N'-[4,6-bis(1-phenylpyrazol-4-ylamino)-1,3,5-triazin-2-yl]-N-[4,6-bis(4-pyrazol-1-ylphenylamino)-1,3,5-triazin-2-yl]-4-aminobenzylamine
  参考文献：
  名称：

  Microwave-assisted synthesis of pyrazolyl bistriazines

  摘要：

  Reaction of 6-chloro-N,N '-bispyrazolyl-[1,3,5]triazine-2,4-diamines with 4-aminobenzylamine under microwave irradiation produces bistriazines in excellent yields. The use of a diamine bearing amino groups with different reactivities allowed the reaction to be carried out in two steps and selectively gave monotriazines, bistriazines with identical substituents and differently substituted bistriazines. The structures of these new compounds have been studied by NMR spectroscopy, mass spectrometry and in one case by X-ray crystallogrphy. These new bistriazines have promising applications in supramolecular chemistry based on hydrogen bonds and/or complexation with metals. The presence of a rigid linker can be used for the efficient preparation of extended supramolecular polymers with interesting fluorescence properties by complexation with cyanuric and barbituric acid derivatives. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.11.028