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

• ChemBase编号: 794006
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: c1(c(=O)n(c2c(c1)CN(Cc1sc(nc1)N(C)C)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C26H29N5O2S/c1-16-6-7-20-19(8-9-23(33-5)24(20)28-16)21-12-17-14-31(11-10-22(17)30(4)25(21)32)15-18-13-27-26(34-18)29(2)3/h6-9,12-13H,10-11,14-15H2,1-5H3
• InChIKey: IGCWUAOAYIQRKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.068134
• LogD (pH = 7.4): 2.5474784
• Log P: 2.7530148
• 摩尔折射率: 137.6275 cm^3
• 极化性: 52.687668 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 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: -4.57
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3