6-ethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 526504
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(C(=O)N[C@H](c2ncccc2C)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C16H19N3O2/c1-4-13-8-12(9-14(20)19-13)16(21)18-11(3)15-10(2)6-5-7-17-15/h5-9,11H,4H2,1-3H3,(H,18,21)(H,19,20)/t11-/m0/s1
• InChIKey: VGUYTNJGILOADU-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.937822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2157547
• LogD (pH = 7.4): 1.2629507
• Log P: 1.2637025
• 摩尔折射率: 82.5751 cm^3
• 极化性: 30.813873 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.59
• LOG S: -0.48
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4