6-methyl-N4-[3-methyl-1-(pyridin-3-yl)butyl]pyrimidine-2,4-diamine

• ChemBase编号: 558680
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(NC(c2cnccc2)CC(C)C)cc(nc1N)C
• Canonical SMILES: CC(CC(c1cccnc1)Nc1cc(C)nc(n1)N)C
• InChI: InChI=1S/C15H21N5/c1-10(2)7-13(12-5-4-6-17-9-12)19-14-8-11(3)18-15(16)20-14/h4-6,8-10,13H,7H2,1-3H3,(H3,16,18,19,20)
• InChIKey: ICPJHYKUAVDGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[3-methyl-1-(pyridin-3-yl)butyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[3-methyl-1-(pyridin-3-yl)butyl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-(3-methyl-1-pyridin-3-ylbutyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.024721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35445255
• LogD (pH = 7.4): 1.5258635
• Log P: 2.2756872
• 摩尔折射率: 83.0156 cm^3
• 极化性: 30.475977 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -1.67
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5