N-{(4,6-dimethylpyrimidin-2-ylamino)[2-(5-methoxy-1H-indol-3-yl)ethylamino]methylidene}-(E)-3-(3,4-dimethoxyphenyl)prop-2-enamide | 1025468-35-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: N-{(4,6-dimethylpyrimidin-2-ylamino)[2-(5-methoxy-1H-indol-3-yl)ethylamino]methylidene}-(E)-3-(3,4-dimethoxyphenyl)prop-2-enamide
• 英文别名: (2E)-3-(3,4-dimethoxyphenyl)-N-[(E)-[(4,6-dimethylpyrimidin-2-yl)amino]{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methylidene]prop-2-enamide；(E)-3-(3,4-dimethoxyphenyl)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]prop-2-enamide
• CAS: 1025468-35-2
• 化学式: C₂₉H₃₂N₆O₄
• 分子量: 528.611
• InChiKey: PEAVCUMMATUPSB-YRNVUSSQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  39
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  123
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-{2-[((4,6-dimethylpyrimidin-2-ylamino)(imino)methyl)amino]ethyl}-5-methoxy-1H-indole 、 3,4-二甲氧基肉桂酰氯 在 三乙胺 作用下， 以 1,4-二氧六环 为溶剂， 以27%的产率得到N-{(4,6-dimethylpyrimidin-2-ylamino)[2-(5-methoxy-1H-indol-3-yl)ethylamino]methylidene}-(E)-3-(3,4-dimethoxyphenyl)prop-2-enamide
  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