N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-[(dimethylamino)methyl]benzamide

• ChemBase编号: 562831
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)Nn1c(C)cc(cc1=O)C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-8-13(2)20(16(21)9-12)18-17(22)15-7-5-6-14(10-15)11-19(3)4/h5-10H,11H2,1-4H3,(H,18,22)
• InChIKey: PQOWDWCSQDOGCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-[(dimethylamino)methyl]benzamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-[(dimethylamino)methyl]benzamide
• 别名: 3-[(dimethylamino)methyl]-N-(4,6-dimethyl-2-oxo-1(2H)-pyridinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.581515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.02134
• LogD (pH = 7.4): 0.751802
• Log P: 1.6684177
• 摩尔折射率: 90.2255 cm^3
• 极化性: 33.09178 Å^3
• 极化表面积: 52.65 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: 1.68
• LOG S: -2.71
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 3