5,6-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 620998
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCNc1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C16H20N4O2/c1-10-4-5-17-14(8-10)18-6-7-19-15(21)13-9-11(2)12(3)20-16(13)22/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)(H,19,21)(H,20,22)
• InChIKey: BUCJNDAKJRFRTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7258873
• LogD (pH = 7.4): 0.33687449
• Log P: 0.6309779
• 摩尔折射率: 88.4202 cm^3
• 极化性: 31.962454 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.01
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5