(N-allyl-N-methylaminomethyl-1-methyl-1H-2-imidazolyl)-bis(5-methylaminomethyl-1-methyl-1H-2-imidazolyl)methyl methyl ether | 681129-09-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (N-allyl-N-methylaminomethyl-1-methyl-1H-2-imidazolyl)-bis(5-methylaminomethyl-1-methyl-1H-2-imidazolyl)methyl methyl ether
• CAS: 681129-09-9
• 化学式: C₂₃H₃₇N₉O
• 分子量: 455.606
• InChiKey: IUFNZXBWLWPFNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.88
• 重原子数：
  33.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  89.99
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  (N-allyl-N-methylaminomethyl-1-methyl-1H-2-imidazolyl)-bis(5-methylaminomethyl-1-methyl-1H-2-imidazolyl)methyl methyl ether 、 在 N,N-二乙基苯胺 作用下， 以 四氢呋喃 为溶剂， 反应 36.0h， 以35%的产率得到
  参考文献：
  名称：

  Appending a Tris-imidazole Ligand with a Tyr²⁴⁴ Mimic on the Distal Face of Bromoacetamidoporphyrin

  摘要：

  Bromoacetamidoporphyrin is a convenient synthon for the attachment of distal superstructures at room temperature in good yields. New models are presented that contain a tris-imidazole distal ligand set bound to the porphyrin in either a binary or trinary fashion. More importantly, one distal imidazole is cross-linked to a phenol mimicking Tyr(244), making this model the closest structural analogue yet reported of the metal free cytochrome c oxidase (CcO) active site.

  DOI：

  10.1021/ol049912m
• 作为产物：
  描述：

  tris(N-allyl-N-methyl-5-aminomethyl-1-methyl-1H-2-imidazolyl)methyl methyl ether 在 四(三苯基膦)钯 、 对甲苯亚磺酸 作用下， 以 二氯甲烷 为溶剂， 反应 29.0h， 以31%的产率得到(N-allyl-N-methylaminomethyl-1-methyl-1H-2-imidazolyl)-bis(5-methylaminomethyl-1-methyl-1H-2-imidazolyl)methyl methyl ether
  参考文献：
  名称：

  Appending a Tris-imidazole Ligand with a Tyr²⁴⁴ Mimic on the Distal Face of Bromoacetamidoporphyrin

  摘要：

  Bromoacetamidoporphyrin is a convenient synthon for the attachment of distal superstructures at room temperature in good yields. New models are presented that contain a tris-imidazole distal ligand set bound to the porphyrin in either a binary or trinary fashion. More importantly, one distal imidazole is cross-linked to a phenol mimicking Tyr(244), making this model the closest structural analogue yet reported of the metal free cytochrome c oxidase (CcO) active site.

  DOI：

  10.1021/ol049912m