1-(3,4-dichlorophenyl)-3-{(4,6-dimethylpyrimidin-2-ylamino)[2-(1H-imidazol-4-yl)ethylamino]methylidene}urea

• 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-(3,4-dichlorophenyl)-3-{(4,6-dimethylpyrimidin-2-ylamino)[2-(1H-imidazol-4-yl)ethylamino]methylidene}urea
• 英文别名: N-(3,4-dichlorophenyl)-N'-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-1-ium-4-yl)ethyl]carbamimidoyl]carbamimidate
• 化学式: C₁₉H₂₀Cl₂N₈O
• 分子量: 447.327
• InChiKey: BNILVOFBGASUFK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  120
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N-[(2-(1H-imidazol-4-yl)ethylamino)(imino)methyl]-4,6-dimethylpyrimidin-2-amine 、 3,4-二氯苯异氰酸酯 以 1,4-二氧六环 为溶剂， 以33%的产率得到1-(3,4-dichlorophenyl)-3-{(4,6-dimethylpyrimidin-2-ylamino)[2-(1H-imidazol-4-yl)ethylamino]methylidene}urea
  参考文献：
  名称：

  Guanidines based on tryptamine and histamine in reactions with electrophiles

  摘要：

  Reactions of 4,6-dimethylpyrimidin-2-ylcyanamide with tryptamines and histamine gave the corresponding disubstituted guanidines. The molecular parameters of the products were calculated using GAUSSIAN 03 software package. The direction of electrophilic attack on these compounds was predicted on the basis of the geometric shape of their highest occupied molecular orbital (HOMO) and molecular electrostatic potential (MEP) maps. Acyl, carbamoyl, and cyclic derivatives were obtained, whose structure was consistent with the results of quantum-chemical calculations.

  DOI：

  10.1134/s1070363207100143

文献信息

• Guanidines based on tryptamine and histamine in reactions with electrophiles
  作者：A. S. Shestakov、O. E. Sidorenko、Kh. S. Shikhaliev、A. A. Pavlenko

  DOI：10.1134/s1070363207100143

  日期：2007.10

  Reactions of 4,6-dimethylpyrimidin-2-ylcyanamide with tryptamines and histamine gave the corresponding disubstituted guanidines. The molecular parameters of the products were calculated using GAUSSIAN 03 software package. The direction of electrophilic attack on these compounds was predicted on the basis of the geometric shape of their highest occupied molecular orbital (HOMO) and molecular electrostatic potential (MEP) maps. Acyl, carbamoyl, and cyclic derivatives were obtained, whose structure was consistent with the results of quantum-chemical calculations.