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

• ChemBase编号: 366505
• 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)ccc(c2)C)C(=O)NCCNc1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C18H18N4O2/c1-12-4-5-16-14(9-12)15(10-17(23)22-16)18(24)21-8-7-20-13-3-2-6-19-11-13/h2-6,9-11,20H,7-8H2,1H3,(H,21,24)(H,22,23)
• InChIKey: CHCVSNFEMSXEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-methyl-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1H-quinoline-4-carboxamide
• 别名: 6-methyl-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.616855
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7987495
• LogD (pH = 7.4): 1.0698291
• Log P: 1.0752109
• 摩尔折射率: 95.1644 cm^3
• 极化性: 34.479523 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: -0.05
• LOG S: -2.82
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5