| 900780-74-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 900780-74-7
• 化学式: C₅₂H₅₂I₂N₆O₄
• 分子量: 1078.83
• InChiKey: KEMUIGHEPGZEDX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.41
• 重原子数：
  64.0
• 可旋转键数：
  10.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  142.18
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  、 三异丙基硅基乙炔 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以85%的产率得到N2,N2'-(cyclohexane-1,1-diylbis(2,6-dimethyl-4,1-phenylene))bis(N6-(2,6-dimethyl-4-((triisopropylsilyl)ethynyl)phenyl)pyridine-2,6-dicarboxamide)
  参考文献：
  名称：

  Synthesis and binding properties of a macrocycle with two binding subcavities

  摘要：

  A large, covalent macrocycle that can be served as an artificial allosteric model was prepared in a reasonable yield (36%) through the template-directed synthesis. The macrocycle contains two topologically discrete subcavities. each of which consists of four amide NHs of pyridine-2,6-dicarboxamide units. The macrocycle strongly binds two molecules of N,N,N',N'-tetramethylterephthalamide in positive cooperative manner by hydrogen-bonding interactions. The association constants were calculated to be K-1 = 1480 +/- 90 and K-2 = 5580 +/- 150 M-1 with the Hill coefficient (h) of 1.6 at 25 degrees C in CDCl3. (c) 2006 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2006.04.078
• 作为产物：
  描述：

  2,6-氯甲酰吡啶 、 4-碘-2,6-二甲基苯胺 、 4-[1-(4-氨基-3,5-二甲基苯基)环己基]-2,6-二甲基苯胺 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 以75%的产率得到
  参考文献：
  名称：

  Synthesis and binding properties of a macrocycle with two binding subcavities

  摘要：

  A large, covalent macrocycle that can be served as an artificial allosteric model was prepared in a reasonable yield (36%) through the template-directed synthesis. The macrocycle contains two topologically discrete subcavities. each of which consists of four amide NHs of pyridine-2,6-dicarboxamide units. The macrocycle strongly binds two molecules of N,N,N',N'-tetramethylterephthalamide in positive cooperative manner by hydrogen-bonding interactions. The association constants were calculated to be K-1 = 1480 +/- 90 and K-2 = 5580 +/- 150 M-1 with the Hill coefficient (h) of 1.6 at 25 degrees C in CDCl3. (c) 2006 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2006.04.078