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

• ChemBase编号: 676028
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCCCN(c1ccccc1)C
• Canonical SMILES: CC(c1ccc(c(=O)n1C)C(=O)NCCCN(c1ccccc1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)18-12-11-17(20(25)23(18)4)19(24)21-13-8-14-22(3)16-9-6-5-7-10-16/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,21,24)
• InChIKey: JOHMWUKUYYGALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-1-methyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-N-{3-[methyl(phenyl)amino]propyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.666472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0356548
• LogD (pH = 7.4): 2.2991583
• Log P: 2.303807
• 摩尔折射率: 103.9329 cm^3
• 极化性: 38.456596 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.83
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7