1,3,5-tris[(4,6-dimethylpyrimidin-2-yl)aminomethyl]-2,4,6-trimethylbenzene

• 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: 1,3,5-tris[(4,6-dimethylpyrimidin-2-yl)aminomethyl]-2,4,6-trimethylbenzene
• 英文别名: N-[[3,5-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-2,4,6-trimethylphenyl]methyl]-4,6-dimethylpyrimidin-2-amine
• 化学式: C₃₀H₃₉N₉
• 分子量: 525.7
• InChiKey: OGUZCFNJLMLITI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  39
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  113
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1,3,5-tris[(4,6-dimethylpyrimidin-2-yl)aminomethyl]-2,4,6-trimethylbenzene 、 n-辛基-β-D-吡喃葡萄糖苷 以 氘代氯仿 为溶剂， 生成
  参考文献：
  名称：

  Improved binding affinity and interesting selectivities of aminopyrimidine-bearing carbohydrate receptors in comparison with their aminopyridine analogues

  摘要：

  基于对新的无环碳水化合物受体进行系统结合研究，发现了有趣的结构-活性关系。

  DOI：

  10.1039/c5ob01757b
• 作为产物：
  描述：

  2-氨基-4,6-二甲基嘧啶 、 2,4,6-三溴甲基三甲基苯 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 72.0h， 以30%的产率得到1,3,5-tris[(4,6-dimethylpyrimidin-2-yl)aminomethyl]-2,4,6-trimethylbenzene
  参考文献：
  名称：

  Molecular Recognition of Carbohydrates with Artificial Receptors:  Mimicking the Binding Motifs Found in the Crystal Structures of Protein−Carbohydrate Complexes

  摘要：

  The binding motifs found in the crystal structures of protein-carbohydrate complexes have been successfully mimicked with simple acyclic pyridine- and pyrimidine-based receptors. A full discussion of the recognition motifs observed in the crystal structures of complexes of receptors 1 and 3 with glucopyranosides 4a and 4b is provided. A remarkable similarity of these motifs to those observed in the crystal structures of sugar-binding proteins and those found by molecular modeling is shown. In addition, the recognition properties of the new pyrimidine receptor 3 toward monosaccharides 4-6 are described. This molecule has been established as a highly effective receptor for beta-glucopyranosides.

  DOI：

  10.1021/ja043037i

文献信息

• NOVEL ANTIVIRAL THERAPIES
  申请人：Balzarini Jan

  公开号：US20140113923A1

  公开（公告）日：2014-04-24

  The field of the invention relates to the use of carbohydrate binding compounds as a medicine, their use to treat or prevent viral infections, their use to manufacture a medicine to treat or prevent viral infections and their use in a vaccination strategy. The present invention relates to the use of said compounds to manufacture a medicine to treat or prevent viral infections of subject, more in particular infections with viruses having glycosilated envelope proteins such as Retroviridae (i.e., Lentivirinae), like HIV (human immunodeficiency virus), Flaviviridae, like HCV (hepatitis C virus), Hepadnaviridae, like HBV (hepatitis B virus), Coronaviridae, like SARS corona virus, and Orthomyxoviridae, like influenza A, B, or C.
• US8735416B2
  申请人：——

  公开号：US8735416B2

  公开（公告）日：2014-05-27
• Molecular Recognition of Carbohydrates with Artificial Receptors:  Mimicking the Binding Motifs Found in the Crystal Structures of Protein−Carbohydrate Complexes
  作者：Monika Mazik、Hüseyin Cavga、Peter G. Jones

  DOI：10.1021/ja043037i

  日期：2005.6.1

  The binding motifs found in the crystal structures of protein-carbohydrate complexes have been successfully mimicked with simple acyclic pyridine- and pyrimidine-based receptors. A full discussion of the recognition motifs observed in the crystal structures of complexes of receptors 1 and 3 with glucopyranosides 4a and 4b is provided. A remarkable similarity of these motifs to those observed in the crystal structures of sugar-binding proteins and those found by molecular modeling is shown. In addition, the recognition properties of the new pyrimidine receptor 3 toward monosaccharides 4-6 are described. This molecule has been established as a highly effective receptor for beta-glucopyranosides.
• Improved binding affinity and interesting selectivities of aminopyrimidine-bearing carbohydrate receptors in comparison with their aminopyridine analogues
  作者：Jan Lippe、Wilhelm Seichter、Monika Mazik

  DOI：10.1039/c5ob01757b

  日期：——

  Interesting structure–activity relationships were identified on the basis of systematic binding studies on new acyclic carbohydrate receptors.

  基于对新的无环碳水化合物受体进行系统结合研究，发现了有趣的结构-活性关系。