N-[2-(dimethylamino)-3-methylbutyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 840415
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC(N(C)C)C(C)C
• Canonical SMILES: CC(C(N(C)C)CNC(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C14H23N3O2/c1-10(2)12(16(3)4)9-15-13(18)11-7-6-8-17(5)14(11)19/h6-8,10,12H,9H2,1-5H3,(H,15,18)
• InChIKey: OIGUAULBELIOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-3-methylbutyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-3-methylbutyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)-3-methylbutyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.587257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7422273
• LogD (pH = 7.4): -1.2853607
• Log P: 0.5672293
• 摩尔折射率: 77.1687 cm^3
• 极化性: 29.248266 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.25
• LOG S: -2.66
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5