N-({3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide

• ChemBase编号: 322078
• 分子式: C23H24N4O2S3
• 平均质量: 484.65726
• 单一同位素质量: 484.10613903
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C
• InChI: InChI=1S/C23H24N4O2S3/c1-14-18(11-25-21(28)17-6-4-5-7-20(17)30-2)16-8-9-27(12-15(16)10-24-14)22(29)19-13-32-23(26-19)31-3/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,25,28)
• InChIKey: LPGNGNHEKDMDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({3-methyl-7-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-[(3-methyl-7-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.562621
• LogD (pH = 7.4): 3.7307415
• Log P: 3.7334144
• 摩尔折射率: 133.7018 cm^3
• 极化性: 50.291706 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.9
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4