1-((7-acetamido-1,8-naphthyridin-2-yl)methyl)-3-(3-(propylcarbamoyl)benzamido)pyridin-1-ium bromide | 1312888-12-2

• 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: 1-((7-acetamido-1,8-naphthyridin-2-yl)methyl)-3-(3-(propylcarbamoyl)benzamido)pyridin-1-ium bromide
• CAS: 1312888-12-2
• 化学式: Br*C₂₇H₂₇N₆O₃
• 分子量: 563.454
• InChiKey: JIAQBCJACHPOEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.32
• 重原子数：
  37.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  116.96
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-((7-acetamido-1,8-naphthyridin-2-yl)methyl)-3-(3-(propylcarbamoyl)benzamido)pyridin-1-ium bromide 在 ammonium hexafluorophosphate 作用下， 以 甲醇 、 水 为溶剂， 反应 0.33h， 以67%的产率得到N1-(7-[3-(3-[(propylamino)carbonyl]benzoylamino)pyridinium-1-ylmethyl][1,8]naphthyridin-2-yl)acetamide hexafluorophosphate
  参考文献：
  名称：

  Naphthyridine-based symmetrical and unsymmetrical pyridinium amides in sensing of biotin salt

  摘要：

  Two naphthyridine-based receptors have been designed and synthesised for biotin salt. The compounds serve as good hosts for the detection of biotin carboxylate rather than biotin ester. The correct dispositions of the binding groups under an isophthaloyl spacer enable the receptors to bind both the cyclic urea and the carboxylate ends simultaneously with moderate binding constant values. The receptors are effective for the binding of tetrabutylammonium salt of biotin with a concomitant increase in the fluorescence of naphthyridine and show appreciable binding of biotin salt in CH3CN containing 1.2% DMSO. The binding was monitored in CH3CN containing 1.2% DMSO and DMSO using H-1 NMR, UV-vis and fluorescence spectroscopic methods.

  DOI：

  10.1080/10610270903089738
• 作为产物：
  描述：

  N1-propyl-N3-(3-pyridyl)isophthalamide 、 2-(N-acetylamino)-7-(bromomethyl)-1,8-naphthyridine 以 乙腈 为溶剂， 反应 48.0h， 以43.2%的产率得到1-((7-acetamido-1,8-naphthyridin-2-yl)methyl)-3-(3-(propylcarbamoyl)benzamido)pyridin-1-ium bromide
  参考文献：
  名称：

  Naphthyridine-based symmetrical and unsymmetrical pyridinium amides in sensing of biotin salt

  摘要：

  Two naphthyridine-based receptors have been designed and synthesised for biotin salt. The compounds serve as good hosts for the detection of biotin carboxylate rather than biotin ester. The correct dispositions of the binding groups under an isophthaloyl spacer enable the receptors to bind both the cyclic urea and the carboxylate ends simultaneously with moderate binding constant values. The receptors are effective for the binding of tetrabutylammonium salt of biotin with a concomitant increase in the fluorescence of naphthyridine and show appreciable binding of biotin salt in CH3CN containing 1.2% DMSO. The binding was monitored in CH3CN containing 1.2% DMSO and DMSO using H-1 NMR, UV-vis and fluorescence spectroscopic methods.

  DOI：

  10.1080/10610270903089738