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

• ChemBase编号: 650414
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCCC)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)C
• InChI: InChI=1S/C23H32N4O2/c1-4-5-12-26(2)16-19-9-10-20(23(29)25-19)22(28)24-15-17-8-11-21-18(14-17)7-6-13-27(21)3/h8-11,14H,4-7,12-13,15-16H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: NDODJBCMNLYOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[butyl(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-{[butyl(methyl)amino]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[butyl(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: 10.18606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35663962
• LogD (pH = 7.4): 1.5014799
• Log P: 2.4002986
• 摩尔折射率: 120.7535 cm^3
• 极化性: 44.69687 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.2
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6