N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 575079
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1(c(=O)cccc1)CC(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C16H19N3O2/c1-12-8-13(2)17-14(9-12)10-18(3)16(21)11-19-7-5-4-6-15(19)20/h4-9H,10-11H2,1-3H3
• InChIKey: BPDDCUAMCZXKTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.266405
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23483442
• LogD (pH = 7.4): 0.5849666
• Log P: 0.59199494
• 摩尔折射率: 82.2084 cm^3
• 极化性: 30.73662 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: 0.32
• LOG S: -1.56
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4