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

• ChemBase编号: 451610
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(C)C)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CC(CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2)C)C
• InChI: InChI=1S/C22H26N4O2/c1-15(2)13-26(3)14-18-8-9-19(22(28)25-18)21(27)24-12-16-10-17-6-4-5-7-20(17)23-11-16/h4-11,15H,12-14H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: VJQZEBILUPXMSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.19906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9877565
• LogD (pH = 7.4): 0.75269294
• Log P: 1.8196801
• 摩尔折射率: 112.2062 cm^3
• 极化性: 43.629147 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.95
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7