2-{[bis(2-pyridylmethyl)amino]methyl}-6-[(2-hydroxyanilino)methyl]-4-methylphenol

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-{[bis(2-pyridylmethyl)amino]methyl}-6-[(2-hydroxyanilino)methyl]-4-methylphenol
• 英文别名: 2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-6-[(2-hydroxyanilino)methyl]-4-methylphenol；2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[(2-hydroxyanilino)methyl]-4-methylphenol
• 化学式: C₂₇H₂₈N₄O₂
• 分子量: 440.545
• InChiKey: LRVPSBCAXQQDRN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  33
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  81.5
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-(氯甲基)-2-羟基-5-甲基苯甲醛 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 0.5h， 生成 2-{[bis(2-pyridylmethyl)amino]methyl}-6-[(2-hydroxyanilino)methyl]-4-methylphenol
  参考文献：
  名称：

  2-{[Bis(2-pyridylmethyl)amino]methyl}-6-[(2-hydroxyanilino)methyl]-4-methylphenol: a novel binucleating asymmetric ligand as a precursor to synthetic models for metalloenzymes

  摘要：

  The title compound (H2L), C27H28N4O2, is an asymmetric binucleating ligand with well defined soft (N3O-donor) and hard (NO2-donor) sides. H2L was designed as a ligand for the preparation of heterodinuclear mixed-valence M-III/M'(II) complexes which are models for heterobimetallic active sites of enzymes, principally calcineurin. The molecular structure of H2L shows a spatial pre-organization of the donor groups for coordination. This conformation is stabilized by bifurcated intra- and intermolecular O-H (...) N hydrogen bonds involving both phenol groups. The intermolecular hydrogen bonds link molecules of H2L into chains running parallel to the crystallographic c axis.

  DOI：

  10.1107/s0108270106050517

文献信息

• 2-{[Bis(2-pyridylmethyl)amino]methyl}-6-[(2-hydroxyanilino)methyl]-4-methylphenol: a novel binucleating asymmetric ligand as a precursor to synthetic models for metalloenzymes
  作者：Adailton J. Bortoluzzi、Ademir Neves、Nicolás A. Rey

  DOI：10.1107/s0108270106050517

  日期：2007.2.15

  The title compound (H2L), C27H28N4O2, is an asymmetric binucleating ligand with well defined soft (N3O-donor) and hard (NO2-donor) sides. H2L was designed as a ligand for the preparation of heterodinuclear mixed-valence M-III/M'(II) complexes which are models for heterobimetallic active sites of enzymes, principally calcineurin. The molecular structure of H2L shows a spatial pre-organization of the donor groups for coordination. This conformation is stabilized by bifurcated intra- and intermolecular O-H (...) N hydrogen bonds involving both phenol groups. The intermolecular hydrogen bonds link molecules of H2L into chains running parallel to the crystallographic c axis.