1,3-bis<<(6-aminopyrid-2-yl)amino>carbonyl>-5-(heptyloxy)benzene | 129648-67-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1,3-bis<<(6-aminopyrid-2-yl)amino>carbonyl>-5-(heptyloxy)benzene
• CAS: 129648-67-5
• 化学式: C₂₅H₃₀N₆O₃
• 分子量: 462.552
• InChiKey: YKNFJONMXYIYOD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.49
• 重原子数：
  34.0
• 可旋转键数：
  11.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  145.25
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  benzoylsulfanyl-acetyl chloride 、 1,3-bis<<(6-aminopyrid-2-yl)amino>carbonyl>-5-(heptyloxy)benzene 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 1,3-bis<<<6-(2-(benzoylmercapto)acetylamino)pyrid-2-yl>amino>carbonyl>-5-(heptyloxy)benzene
  参考文献：
  名称：

  Synthetic hydrogen bonding receptors as models of transacylase enzymes

  摘要：

  A family of synthetic receptors has been prepared containing a barbiturate binding site and an appended thiol nucleophile. These are shown to cause large accelerations in the thiolysis reactions of barbiturate active ester derivatives. The size of the acceleration is shown to depend critically on the length and flexibility of the spacer that links the thiol to the receptor.

  DOI：

  10.1016/0040-4020(94)00907-c
• 作为产物：
  描述：

  5-(n-heptyloxy)isophthalic acid 在 草酰氯 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 1,3-bis<<(6-aminopyrid-2-yl)amino>carbonyl>-5-(heptyloxy)benzene
  参考文献：
  名称：

  Transition-state stabilization and molecular recognition: acceleration of phosphoryl-transfer reactions by an artificial receptor

  摘要：

  An artificial receptor that is complementary to the proposed trigonal-bipyramidal intermediate for phosphoryl-transfer reactions has been designed. Kinetic measurements with P-31 NMR methods show that the receptor causes up to a 10-fold accleration in the aminolysis of phosphorodiamidic chloride derivatives, proceeding via an associative mechanism.

  DOI：

  10.1021/ja00182a017

文献信息

• Synthetic hydrogen bonding receptors as models of transacylase enzymes
  作者：Paolo Tecilla、Vrej Jubian、Andrew D. Hamilton

  DOI：10.1016/0040-4020(94)00907-c

  日期：1995.1

  A family of synthetic receptors has been prepared containing a barbiturate binding site and an appended thiol nucleophile. These are shown to cause large accelerations in the thiolysis reactions of barbiturate active ester derivatives. The size of the acceleration is shown to depend critically on the length and flexibility of the spacer that links the thiol to the receptor.
• Transition-state stabilization and molecular recognition: acceleration of phosphoryl-transfer reactions by an artificial receptor
  作者：Paolo Tecilla、Suk Kyu Chang、Andrew D. Hamilton

  DOI：10.1021/ja00182a017

  日期：1990.12

  An artificial receptor that is complementary to the proposed trigonal-bipyramidal intermediate for phosphoryl-transfer reactions has been designed. Kinetic measurements with P-31 NMR methods show that the receptor causes up to a 10-fold accleration in the aminolysis of phosphorodiamidic chloride derivatives, proceeding via an associative mechanism.