N-(1-hydroxybutan-2-yl)-6-oxo-N-(pyridin-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 516460
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: C(=O)(c1c[nH]c(=O)cc1)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccc(=O)[nH]c1)Cc1ccccn1)CO
• InChI: InChI=1S/C16H19N3O3/c1-2-14(11-20)19(10-13-5-3-4-8-17-13)16(22)12-6-7-15(21)18-9-12/h3-9,14,20H,2,10-11H2,1H3,(H,18,21)
• InChIKey: UWTXZIUINIFJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-6-oxo-N-(pyridin-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-6-oxo-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-6-oxo-N-(pyridin-2-ylmethyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.586946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08807027
• LogD (pH = 7.4): -0.07088401
• Log P: -0.07040672
• 摩尔折射率: 82.8287 cm^3
• 极化性: 31.52591 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -0.94
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6