4,6-bis(3-pyridyl)-2-(5-pyrimidyl)pyrimidine | 1579984-53-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 4,6-bis(3-pyridyl)-2-(5-pyrimidyl)pyrimidine
• 英文别名: 4,6-Dipyridin-3-yl-2-pyrimidin-5-ylpyrimidine
• CAS: 1579984-53-4
• 化学式: C₁₈H₁₂N₆
• 分子量: 312.333
• InChiKey: FYTRKGIJNBXUJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  77.3
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (乙烯二胺)钯(II)二硝酸盐 、 4,6-bis(3-pyridyl)-2-(5-pyrimidyl)pyrimidine 以 重水 为溶剂， 反应 24.0h， 生成 、
  参考文献：
  名称：

  Mutual Induced Fit in a Synthetic Host–Guest System

  摘要：

  Mutual induced fit is an important phenomenon in biological molecular recognition, but it is still rare in artificial systems. Here we report an artificial host-guest system in which a flexible calix[4]arene is enclathrated in a dynamic self-assembled host and both molecules mutually adopt specific three-dimensional structures. NMR data revealed the conformational changes, and crystallographic studies clearly established the precise structures at each stage.

  DOI：

  10.1021/ja500376x
• 作为产物：
  描述：

  pyrimidine-5-carboximidamide hydrochloride 、 (E)-1-(3-pyridinyl)-3-(3-pyridinyl)prop-2-en-1-one 在 potassium hydroxide 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以0.22 g的产率得到4,6-bis(3-pyridyl)-2-(5-pyrimidyl)pyrimidine
  参考文献：
  名称：

  Mutual Induced Fit in a Synthetic Host–Guest System

  摘要：

  Mutual induced fit is an important phenomenon in biological molecular recognition, but it is still rare in artificial systems. Here we report an artificial host-guest system in which a flexible calix[4]arene is enclathrated in a dynamic self-assembled host and both molecules mutually adopt specific three-dimensional structures. NMR data revealed the conformational changes, and crystallographic studies clearly established the precise structures at each stage.

  DOI：

  10.1021/ja500376x

文献信息

• METHOD FOR IDENTIFYING MOLECULAR STRUCTURE
  申请人：THE UNIVERSITY OF TOKYO

  公开号：US20200096461A1

  公开（公告）日：2020-03-26

  The present invention provides a novel method for identifying a molecular structure by single crystal X-ray analysis. A single crystal that gives an X-ray diffraction spectrum sufficient for determining the structure of the molecule can be efficiently obtained by including a test molecule in a metal complex and then crystallizing the test-molecule-including metal complex. By analyzing this single crystal by X-ray analysis, it is possible to determine the structure of the test molecule without obtaining a single crystal of the test molecule. With the method according to the present invention, the structure of a test molecule in a trace amount of sample can also be determined.