2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(4-methylphenyl)propanamide

• ChemBase编号: 558551
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(nc(cc1C)C)OC)CNC(C(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: COc1nc(C)cc(c1CNC(C(=O)Nc1ccc(cc1)C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-12-6-8-16(9-7-12)22-18(23)15(4)20-11-17-13(2)10-14(3)21-19(17)24-5/h6-10,15,20H,11H2,1-5H3,(H,22,23)
• InChIKey: PXCAZEPITDKMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(4-methylphenyl)propanamide
• IUPAC传统名: 2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(4-methylphenyl)propanamide
• 别名: 2-{[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amino}-N-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.672688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4114634
• LogD (pH = 7.4): 3.0377266
• Log P: 3.3899708
• 摩尔折射率: 97.4555 cm^3
• 极化性: 36.92541 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.62
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6