6-methyl-N4-[1-(4-methylpyridin-2-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 590646
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(NC(c2nccc(c2)C)CC)cc(nc1N)C
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1cc(C)nc(n1)N
• InChI: InChI=1S/C14H19N5/c1-4-11(12-7-9(2)5-6-16-12)18-13-8-10(3)17-14(15)19-13/h5-8,11H,4H2,1-3H3,(H3,15,17,18,19)
• InChIKey: POKVLZRRSDSYBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.920427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42563158
• LogD (pH = 7.4): 1.5525514
• Log P: 2.291182
• 摩尔折射率: 78.4601 cm^3
• 极化性: 28.556107 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -1.26
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4