N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 592453
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)NCCNc1ccncc1C
• InChI: InChI=1S/C18H18N4O2/c1-12-11-19-7-6-15(12)20-8-9-21-18(24)14-10-17(23)22-16-5-3-2-4-13(14)16/h2-7,10-11H,8-9H2,1H3,(H,19,20)(H,21,24)(H,22,23)
• InChIKey: JTKHSPWNBIKJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.369817
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.09062747
• LogD (pH = 7.4): 0.14300506
• Log P: 1.0752109
• 摩尔折射率: 95.1644 cm^3
• 极化性: 34.47599 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.75
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5