5-ethyl-2-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 520958
• 分子式: C20H22N4
• 平均质量: 318.41548
• 单一同位素质量: 318.18444672
• SMILES: c1(nc(ncc1CC)C)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: CCc1cnc(nc1NC(c1ccc(cc1)C)c1ccncc1)C
• InChI: InChI=1S/C20H22N4/c1-4-16-13-22-15(3)23-20(16)24-19(18-9-11-21-12-10-18)17-7-5-14(2)6-8-17/h5-13,19H,4H2,1-3H3,(H,22,23,24)
• InChIKey: LKDIKILKGQCXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-2-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.053648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6573682
• LogD (pH = 7.4): 4.413951
• Log P: 4.4361887
• 摩尔折射率: 99.2759 cm^3
• 极化性: 36.953743 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 3.82
• LOG S: -3.49
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5