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

• ChemBase编号: 548433
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1n3c(nc1C)scc3)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C27H27N5O2S/c1-16-5-6-20-19(7-8-24(34-4)25(20)28-16)21-13-18-14-31(10-9-22(18)30(3)26(21)33)15-23-17(2)29-27-32(23)11-12-35-27/h5-8,11-13H,9-10,14-15H2,1-4H3
• InChIKey: DWDAPCLLSXMDBF-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-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-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-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-6-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-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): 0.616829
• LogD (pH = 7.4): 1.9195646
• Log P: 2.040865
• 摩尔折射率: 150.6565 cm^3
• 极化性: 53.503124 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.08
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 3