6-{[methyl(oxan-4-yl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 423274
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CCOCC1)C)C(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: CN(C1CCOCC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H26N4O3/c1-27(19-8-10-30-11-9-19)15-18-6-7-20(23(29)26-18)22(28)25-14-16-12-17-4-2-3-5-21(17)24-13-16/h2-7,12-13,19H,8-11,14-15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: ZVXOETMKAZXCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(oxan-4-yl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[methyl(oxan-4-yl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: 6-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}-2-oxo-N-(quinolin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.189675
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.172171
• LogD (pH = 7.4): -0.40447193
• Log P: 0.575103
• 摩尔折射率: 116.9375 cm^3
• 极化性: 45.41722 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.4
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6