N1-(5-methylpyridin-2-yl)-N3-(trimethylpyrimidin-4-yl)propane-1,3-diamine

• ChemBase编号: 569374
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(c(c(nc1C)C)C)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C16H23N5/c1-11-6-7-15(19-10-11)17-8-5-9-18-16-12(2)13(3)20-14(4)21-16/h6-7,10H,5,8-9H2,1-4H3,(H,17,19)(H,18,20,21)
• InChIKey: HZVLYFUOQSROIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(5-methylpyridin-2-yl)-N3-(trimethylpyrimidin-4-yl)propane-1,3-diamine
• IUPAC传统名: N1-(5-methylpyridin-2-yl)-N3-(trimethylpyrimidin-4-yl)propane-1,3-diamine
• 别名: (5-methylpyridin-2-yl){3-[(2,5,6-trimethylpyrimidin-4-yl)amino]propyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0722724
• LogD (pH = 7.4): 2.4878428
• Log P: 2.755056
• 摩尔折射率: 89.8327 cm^3
• 极化性: 32.091667 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.83
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6