N,N'-bis[6-[[C-hydroxy-N-(6-imino-1H-pyridin-2-yl)carbonimidoyl]amino]pyridin-2-yl]carbamimidic acid | 1404065-95-7

• 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: N,N'-bis[6-[[C-hydroxy-N-(6-imino-1H-pyridin-2-yl)carbonimidoyl]amino]pyridin-2-yl]carbamimidic acid
• CAS: 1404065-95-7
• 化学式: C₂₃H₂₂N₁₂O₃
• 分子量: 514.506
• InChiKey: RNOJHFZZJAJJKS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  227
• 氢给体数：
  8
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1,3-bis(6-aminopyridin-2-yl)urea 、 N,N'-羰基二咪唑 以 四氢呋喃 为溶剂， 反应 672.0h， 生成 N,N'-bis[6-[[C-hydroxy-N-(6-imino-1H-pyridin-2-yl)carbonimidoyl]amino]pyridin-2-yl]carbamimidic acid
  参考文献：
  名称：

  Formation of Oligomeric and Macrocyclic Ureas Based on 2,6-Diaminopyridine

  摘要：

  The conversion of 1,3-bis-(6-amino-pyridin-2yl)-urea (1) with N',N'-carbonyldiimidazole at high temperatures in DMSO yielded a mixture of defined cyclic trimers and tetramers. On the basis of model reactions, exchange reactions were evidenced, which convert the cyclic tetramer into a stable cyclic trimer. Linear even numbered oligomers were obtained in acetone under reflux where side reactions were suppressed. The pronounced tendency of cyclization is attributed to a preferred folded conformation of the urea bond between two pyridyl units.

  DOI：

  10.1021/jo3015598

文献信息

• A new class of meta-pyridine-urea oligomers for selective identification of mercury(II) ions
  作者：Yajing Liu、Chenjing Chi、Renbo Wu、Yong Huang、Song Liu、Mingyue Sun、Yuli Sun、Zequn Yang、HuaLong Chen、Zehui Wu

  DOI：10.1016/j.tetlet.2019.05.042

  日期：2019.6

  A series of new pyridine-urea oligomers were synthesized and tested for their ability to recognize ions in PBS or Ac buffer solution by fluorescence. The results showed that the ability of oligourea urea to selectively recognize Hg2+ was gradually enhanced with the increase of chain, which was further proved by DFT calculation. The 1:2 stoichiometry was established for the L7-Hg2+ complex on the basis

  合成了一系列新的吡啶-脲低聚物，并通过荧光测试了它们识别PBS或Ac缓冲溶液中离子的能力。结果表明，随着链的增加，低聚尿素选择性识别Hg 2+的能力逐渐增强，这通过DFT计算得到了进一步证明。根据Job的图，为L7 -Hg 2+复合物建立了1：2的化学计量比。还测定了结合常数（K B）和Hg 2+的最低检出限。DFT计算用于优化L2-7及其Hg 2+的结构复合体。基于该报告的用于识别Hg 2+的高灵敏度和选择性探针有望被开发并用于体内检测。