N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 663343
• 分子式: C31H39N5O6
• 平均质量: 577.67126
• 单一同位素质量: 577.29003399
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc(C)c([nH]c1=O)C)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C31H39N5O6/c1-19-15-25(30(38)32-20(19)2)31(39)36(18-23-7-6-14-42-23)17-22-16-24-26(40-4)8-9-27(41-5)28(24)33-29(22)35-12-10-34(11-13-35)21(3)37/h8-9,15-16,23H,6-7,10-14,17-18H2,1-5H3,(H,32,38)
• InChIKey: QOAYTZJNJPZJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-5,6-dimethyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-5,6-dimethyl-2-oxo-N-(tetrahydro-2-furanylmethyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0025015
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.4293221
• LogD (pH = 7.4): 1.451451
• Log P: 1.451838
• 摩尔折射率: 160.6147 cm^3
• 极化性: 61.60974 Å^3
• 极化表面积: 113.54 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: 7
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.52
• 极化表面积: 117.3 Å^2
• 可自由旋转的化学键: 6