6-{[ethyl(methyl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 682404
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C20H22N4O2/c1-3-24(2)13-16-8-9-17(20(26)23-16)19(25)22-12-14-10-15-6-4-5-7-18(15)21-11-14/h4-11H,3,12-13H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: QWFVKAIHPKQEKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.178619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4633664
• LogD (pH = 7.4): 0.326731
• Log P: 1.1236835
• 摩尔折射率: 103.2106 cm^3
• 极化性: 39.939377 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6