1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butyl]-6-tetradecyl-3,4,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol;chloride | 142260-83-1

• 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: 1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butyl]-6-tetradecyl-3,4,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol;chloride
• CAS: 142260-83-1
• 化学式: C₃₁H₅₆N₅O*Cl
• 分子量: 550.272
• InChiKey: WVOZKWWTZOAROJ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  3.98
• 重原子数：
  38
• 可旋转键数：
  19
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  64.3
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  Phloeodictine C 、 乙酰丙酮 在 碳酸氢钠 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以42%的产率得到1-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butyl]-6-tetradecyl-3,4,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ium-6-ol;chloride
  参考文献：
  名称：

  Phloeodictines A and B: new antibacterial and cytotoxic bicyclic amidinium salts from the new caledonian sponge, Phloeodictyon sp

  摘要：

  Two new alkaloids, phloeodictine A (1) and phloeodictine B (2), possessing an unprecedented 6-hydroxy-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidinium skeleton have been isolated from an undescribed species of the deep sponge Phloeodictyon. The structures were determined by extensive spectroscopic analysis particularly two-dimensional NMR experiments. Both compounds exhibited in vitro antibacterial activity against Gram-positive and Gram-negative bacteria and were moderately cytotoxic against KB cells.

  DOI：

  10.1021/jo00040a022