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

• ChemBase编号: 371698
• 分子式: C29H27N5O3
• 平均质量: 493.55638
• 单一同位素质量: 493.21138975
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1Cc2c(n(c(=O)c(c2)c2c3c(nc(cc3)C)c(cc2)OC)C)CC1
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C29H27N5O3/c1-17-8-9-21-20(10-11-25(37-4)27(21)30-17)22-14-19-15-33(13-12-24(19)32(3)28(22)35)29(36)23-16-34-18(2)6-5-7-26(34)31-23/h5-11,14,16H,12-13,15H2,1-4H3
• InChIKey: JDBPAXZVSSYAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-6-{5-methylimidazo[1,2-a]pyridine-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-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-6-[(5-methylimidazo[1,2-a]pyridin-2-yl)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): 1.8923682
• LogD (pH = 7.4): 1.8977308
• Log P: 1.8977996
• 摩尔折射率: 143.7183 cm^3
• 极化性: 54.294884 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 3.56
• LOG S: -6.23
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2