2,6-dimethyl-N-{3-[methyl(phenyl)amino]propyl}pyridine-4-carboxamide

• ChemBase编号: 399538
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(=O)NCCCN(c2ccccc2)C)cc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C18H23N3O/c1-14-12-16(13-15(2)20-14)18(22)19-10-7-11-21(3)17-8-5-4-6-9-17/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H,19,22)
• InChIKey: QAGPVADMXUMBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{3-[methyl(phenyl)amino]propyl}pyridine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{3-[methyl(phenyl)amino]propyl}pyridine-4-carboxamide
• 别名: 2,6-dimethyl-N-{3-[methyl(phenyl)amino]propyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.430485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7139504
• LogD (pH = 7.4): 2.0565946
• Log P: 2.0623546
• 摩尔折射率: 90.4422 cm^3
• 极化性: 33.897896 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.9
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6