N-{2-[4-(dimethylamino)phenyl]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 365749
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-19(2)14-8-6-13(7-9-14)10-11-18-16(21)15-5-4-12-20(3)17(15)22/h4-9,12H,10-11H2,1-3H3,(H,18,21)
• InChIKey: WJWDJUQTHVLWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.528493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2645469
• LogD (pH = 7.4): 1.3642609
• Log P: 1.3656927
• 摩尔折射率: 89.5314 cm^3
• 极化性: 32.927723 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: 2
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.03
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5