N,N'-bis(7-methyl-1,8-naphthyridin-2-yl)-2,6-pyridinedicarboxamide | 1321620-88-5

• 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-methyl-1,8-naphthyridin-2-yl)-2,6-pyridinedicarboxamide
• 英文别名: 2-N,6-N-bis(7-methyl-1,8-naphthyridin-2-yl)pyridine-2,6-dicarboxamide
• CAS: 1321620-88-5
• 化学式: C₂₅H₁₉N₇O₂
• 分子量: 449.472
• InChiKey: ULHARSGYLQEZNR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  34
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  123
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  吡啶-2,6-二甲酸 在 草酰氯 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 N,N'-bis(7-methyl-1,8-naphthyridin-2-yl)-2,6-pyridinedicarboxamide
  参考文献：
  名称：

  Synthetic Hosts for Molecular Recognition of Ureas

  摘要：

  Four hosts (7-10) containing 2,6-bisamidopyridine- and 2,5-bisamidopyrrole-bearing pyridyl or 1,8-naphthyridyl groups have been prepared and their structures studied by a combination of multinuclear NMR spectroscopy and X-ray crystallography. Their behavior in molecular recognition of urea derivatives, including (+)-biotin methyl ester, has been approached by molecular modeling (Monte Carlo conformational search, AMBER force field). The minimum energy values for the complexes are correlated with the experimental binding energies determined by means of H-1 NMR titrations.

  DOI：

  10.1021/jo201191x

文献信息

• Synthetic Hosts for Molecular Recognition of Ureas
  作者：Dolores Santa María、M. Ángeles Farrán、M. Ángeles García、Elena Pinilla、M. Rosario Torres、José Elguero、Rosa M. Claramunt

  DOI：10.1021/jo201191x

  日期：2011.8.19

  Four hosts (7-10) containing 2,6-bisamidopyridine- and 2,5-bisamidopyrrole-bearing pyridyl or 1,8-naphthyridyl groups have been prepared and their structures studied by a combination of multinuclear NMR spectroscopy and X-ray crystallography. Their behavior in molecular recognition of urea derivatives, including (+)-biotin methyl ester, has been approached by molecular modeling (Monte Carlo conformational search, AMBER force field). The minimum energy values for the complexes are correlated with the experimental binding energies determined by means of H-1 NMR titrations.