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

• ChemBase编号: 658527
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CCCCC1)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN(C1CCCCC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C25H34N4O2/c1-28-14-6-7-19-15-18(10-13-23(19)28)16-26-24(30)22-12-11-20(27-25(22)31)17-29(2)21-8-4-3-5-9-21/h10-13,15,21H,3-9,14,16-17H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: KEUUNGKIBVZLIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.21722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21999675
• LogD (pH = 7.4): 1.5247757
• Log P: 2.7627795
• 摩尔折射率: 127.8941 cm^3
• 极化性: 47.651836 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.86
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6