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

• ChemBase编号: 681551
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCc1ccccc1)C)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)CCc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-30(16-14-20-7-4-3-5-8-20)19-23-11-12-24(27(33)29-23)26(32)28-18-21-10-13-25-22(17-21)9-6-15-31(25)2/h3-5,7-8,10-13,17H,6,9,14-16,18-19H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: SIYMUMIXRUJWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(2-phenylethyl)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-{[methyl(2-phenylethyl)amino]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[methyl(2-phenylethyl)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: 10.186022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33196342
• LogD (pH = 7.4): 2.190007
• Log P: 3.089368
• 摩尔折射率: 136.2475 cm^3
• 极化性: 50.539696 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: 3.45
• LOG S: -6.39
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 8