N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 431583
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1ccc(n(c1=O)C)C(C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)17-8-7-16(19(24)22(17)6)18(23)21(5)11-15-10-13(3)9-14(4)20-15/h7-10,12H,11H2,1-6H3
• InChIKey: MVTKFIKWWHONGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,1-dimethyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-6-isopropyl-N,1-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-6-isopropyl-N,1-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4338266
• LogD (pH = 7.4): 1.783799
• Log P: 1.7908226
• 摩尔折射率: 97.0128 cm^3
• 极化性: 36.25806 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.41
• LOG S: -1.49
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4