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

• ChemBase编号: 688165
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C16H20N4O2/c1-12-4-6-14(19-10-12)17-8-3-9-18-16(22)13-5-7-15(21)20(2)11-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,19)(H,18,22)
• InChIKey: DNZMQCLJFOISCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-{3-[(5-methylpyridin-2-yl)amino]propyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.440191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.90228385
• LogD (pH = 7.4): 0.16997835
• Log P: 0.31699052
• 摩尔折射率: 88.0061 cm^3
• 极化性: 31.963245 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.36
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6