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

• ChemBase编号: 558535
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(C(=O)N(Cc2cnccc2)C(CO)CC)c(=O)[nH]c(cc1)C
• Canonical SMILES: CCC(N(C(=O)c1ccc([nH]c1=O)C)Cc1cccnc1)CO
• InChI: InChI=1S/C17H21N3O3/c1-3-14(11-21)20(10-13-5-4-8-18-9-13)17(23)15-7-6-12(2)19-16(15)22/h4-9,14,21H,3,10-11H2,1-2H3,(H,19,22)
• InChIKey: PXWIHMHXSGXYKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13012964
• LogD (pH = 7.4): 0.20120268
• Log P: 0.20238331
• 摩尔折射率: 89.2451 cm^3
• 极化性: 33.3619 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: -0.05
• LOG S: -1.47
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6