4-heptylamino-1,2-dihydro-2,2-dimethyl-6-phenylamino-1,3,5-triazine acetate | 1104794-47-9

• 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: 4-heptylamino-1,2-dihydro-2,2-dimethyl-6-phenylamino-1,3,5-triazine acetate
• 英文别名: acetic acid;2-heptylimino-6,6-dimethyl-N-phenyl-1,3-dihydro-1,3,5-triazin-4-amine
• CAS: 1104794-47-9
• 化学式: C₂H₄O₂*C₁₈H₂₉N₅
• 分子量: 375.514
• InChiKey: MGRDNGXDSGSIAW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  27
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  98.1
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N1-heptyl-N5-phenylbiguanidine dihydrochloride 、 乙酸乙酯 、 丙酮 在 盐酸 、 sodium hydroxide 、 水 作用下， 以 甲醇 、 水 、 乙醇 为溶剂， 以5.3 g的产率得到4-heptylamino-1,2-dihydro-2,2-dimethyl-6-phenylamino-1,3,5-triazine acetate
  参考文献：
  名称：

  Synthesis of Novel 4,6-Di(substituted)amino-1,2-dihydro-1,3,5-triazine Derivatives as Topical Antiseptic Agents

  摘要：

  A series of novel 4,6-di(substituted)amino-1,2-dihydro-1,3,5-triazine derivatives designed to have ClogP of 5.1-7.5 was synthesized and evaluated for their antiseptic properties by MIC and MBC tests against Gram-positive and Gram-negative bacteria, including MRSA, VRE, and P. aeruginosa. Among these compounds, 4-alkyl-6-aralkyl derivatives having ClogP of 6.6-7.1 and 4-alkyl-6-aryl or 4,6-dialkyl derivatives with ClogP of 6.0-6.4 showed pronounced antibacterial activities in both tests.

  DOI：

  10.1021/jm8014712

文献信息

• Synthesis of Novel 4,6-Di(substituted)amino-1,2-dihydro-1,3,5-triazine Derivatives as Topical Antiseptic Agents
  作者：Shirou Maeda、Toshiko Kita、Kanji Meguro

  DOI：10.1021/jm8014712

  日期：2009.2.12

  A series of novel 4,6-di(substituted)amino-1,2-dihydro-1,3,5-triazine derivatives designed to have ClogP of 5.1-7.5 was synthesized and evaluated for their antiseptic properties by MIC and MBC tests against Gram-positive and Gram-negative bacteria, including MRSA, VRE, and P. aeruginosa. Among these compounds, 4-alkyl-6-aralkyl derivatives having ClogP of 6.6-7.1 and 4-alkyl-6-aryl or 4,6-dialkyl derivatives with ClogP of 6.0-6.4 showed pronounced antibacterial activities in both tests.