2,7-bis<<4-<<(6-aminopyrid-2-yl)amino>carbonyl>butyl>oxy>naphthalene | 135043-47-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 2,7-bis<<4-<<(6-aminopyrid-2-yl)amino>carbonyl>butyl>oxy>naphthalene
• 英文别名: 2,7-bis[(4-{[(6-aminopyrid-2-yl)amino]carbonyl}butyl)oxy]naphthalene
• CAS: 135043-47-9
• 化学式: C₃₀H₃₄N₆O₄
• 分子量: 542.638
• InChiKey: RUUFXWVIPGLVOX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.17
• 重原子数：
  40.0
• 可旋转键数：
  14.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  154.48
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  2,6-氯甲酰吡啶 、 2,7-bis<<4-<<(6-aminopyrid-2-yl)amino>carbonyl>butyl>oxy>naphthalene 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 以33%的产率得到
  参考文献：
  名称：

  Hydrogen bonding and molecular recognition: synthetic, complexation, and structural studies on barbiturate binding to an artificial receptor

  摘要：

  A series of synthetic receptors with strong selectivity for the barbiturate family of drugs has been prepared. The receptor design is based on two 2,6-diaminopyridine groups linked through an isophthalic acid spacer. X-ray crystallographic, H-1 NMR spectroscopic, and substrate binding studies confirm that six hydrogen bonds are formed between the receptor and its substrate. The strongest binding (K(a) almost-equal-to 10(5) M-1) is seen to those substrates containing the complementary barbituric acid core. Systematic deletion of hydrogen-bonding sites from the receptor and substrate allows an assessment of the contribution of individual binding sites to complexation.

  DOI：

  10.1021/ja00020a027
• 作为产物：
  描述：

  2,7-二羟基萘 在 sodium hydroxide 、 草酰氯 、 potassium carbonate 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 、 丙酮 为溶剂， 反应 26.0h， 生成 2,7-bis<<4-<<(6-aminopyrid-2-yl)amino>carbonyl>butyl>oxy>naphthalene
  参考文献：
  名称：

  Hydrogen bonding and molecular recognition: synthetic, complexation, and structural studies on barbiturate binding to an artificial receptor

  摘要：

  A series of synthetic receptors with strong selectivity for the barbiturate family of drugs has been prepared. The receptor design is based on two 2,6-diaminopyridine groups linked through an isophthalic acid spacer. X-ray crystallographic, H-1 NMR spectroscopic, and substrate binding studies confirm that six hydrogen bonds are formed between the receptor and its substrate. The strongest binding (K(a) almost-equal-to 10(5) M-1) is seen to those substrates containing the complementary barbituric acid core. Systematic deletion of hydrogen-bonding sites from the receptor and substrate allows an assessment of the contribution of individual binding sites to complexation.

  DOI：

  10.1021/ja00020a027