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

• ChemBase编号: 816362
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(=C)C)CC)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)CC(=C)C
• InChI: InChI=1S/C24H32N4O2/c1-5-28(15-17(2)3)16-20-9-10-21(24(30)26-20)23(29)25-14-18-8-11-22-19(13-18)7-6-12-27(22)4/h8-11,13H,2,5-7,12,14-16H2,1,3-4H3,(H,25,29)(H,26,30)
• InChIKey: PFHCIMFIMSFEFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[ethyl(2-methylprop-2-en-1-yl)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-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[ethyl(2-methyl-2-propen-1-yl)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: 10.173246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.04775427
• LogD (pH = 7.4): 1.8110114
• Log P: 2.533141
• 摩尔折射率: 125.0732 cm^3
• 极化性: 46.299786 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: 3.06
• LOG S: -5.26
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7