N,6-dimethyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 415188
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc(C)[nH]c(=O)c1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-11-5-6-18-15(7-11)9-13(3)20(4)17(22)14-8-12(2)19-16(21)10-14/h5-8,10,13H,9H2,1-4H3,(H,19,21)
• InChIKey: CRILIUPKJOZFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8524176
• LogD (pH = 7.4): 1.0463771
• Log P: 1.0496798
• 摩尔折射率: 87.5721 cm^3
• 极化性: 32.65402 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 0.29
• LOG S: -1.64
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4