6-[(dimethylamino)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 641461
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(=O)[nH]c(cc1)CN(C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C19H20N4O2/c1-23(2)12-15-7-8-16(19(25)22-15)18(24)21-11-13-9-14-5-3-4-6-17(14)20-10-13/h3-10H,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: ALGGENAPAGQUDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethylamino)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(dimethylamino)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-[(dimethylamino)methyl]-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.175889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5695248
• LogD (pH = 7.4): 0.18798694
• Log P: 0.7668755
• 摩尔折射率: 98.462 cm^3
• 极化性: 38.094784 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.75
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5