N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 397431
• 分子式: C28H35N5O5
• 平均质量: 521.608
• 单一同位素质量: 521.26381925
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCN(C(=O)C)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C28H35N5O5/c1-18-14-24(27(35)29-19(18)2)28(36)33(12-13-37-4)17-22-15-21-6-7-23(38-5)16-25(21)30-26(22)32-10-8-31(9-11-32)20(3)34/h6-7,14-16H,8-13,17H2,1-5H3,(H,29,35)
• InChIKey: IYULDYBWRNVSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002507
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.65173984
• LogD (pH = 7.4): 1.1321373
• Log P: 1.1439447
• 摩尔折射率: 146.9403 cm^3
• 极化性: 56.120014 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.62
• 极化表面积: 108.07 Å^2
• 可自由旋转的化学键: 6