3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(6-methylpyridine-2-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 451109
• 分子式: C27H26N4O3
• 平均质量: 454.52034
• 单一同位素质量: 454.20049071
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)c1nc(ccc1)C)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C27H26N4O3/c1-16-6-5-7-22(28-16)27(33)31-13-12-23-18(15-31)14-21(26(32)30(23)3)19-10-11-24(34-4)25-20(19)9-8-17(2)29-25/h5-11,14H,12-13,15H2,1-4H3
• InChIKey: UIQBZHHUXBZCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-(6-methylpyridine-2-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-(6-methylpyridine-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-6-[(6-methyl-2-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): 1.8250974
• LogD (pH = 7.4): 1.8256257
• Log P: 1.8256323
• 摩尔折射率: 131.1248 cm^3
• 极化性: 50.438538 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.4
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 2