3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 412704
• 分子式: C27H26N4O3S
• 平均质量: 486.58534
• 单一同位素质量: 486.17256171
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)c1c(nccc1)SC)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)c1cccnc1SC
• InChI: InChI=1S/C27H26N4O3S/c1-16-7-8-19-18(9-10-23(34-3)24(19)29-16)21-14-17-15-31(13-11-22(17)30(2)26(21)32)27(33)20-6-5-12-28-25(20)35-4/h5-10,12,14H,11,13,15H2,1-4H3
• InChIKey: RRDYOIGGEFRAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-6-{[2-(methylthio)-3-pyridinyl]carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5303628
• LogD (pH = 7.4): 2.5310774
• Log P: 2.5310864
• 摩尔折射率: 139.9777 cm^3
• 极化性: 53.573006 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -6.11
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 2