4,5,6-trimethyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 507087
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C19H25N3O2/c1-13-14(2)17(19(24)21-15(13)3)18(23)20-11-8-12-22(4)16-9-6-5-7-10-16/h5-7,9-10H,8,11-12H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: RELOMUAJWHFZGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6-trimethyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 4,5,6-trimethyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 4,5,6-trimethyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.286082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4112055
• LogD (pH = 7.4): 1.6746596
• Log P: 1.6793581
• 摩尔折射率: 98.6046 cm^3
• 极化性: 36.614105 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.45
• LOG S: -3.68
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6