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

• ChemBase编号: 478198
• 分子式: C19H20N4O3S4
• 平均质量: 480.6471
• 单一同位素质量: 480.04182452
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)c3nc(sc3)SC)CC2)cnc1C
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C19H20N4O3S4/c1-12-16(8-21-30(25,26)14-4-6-28-10-14)15-3-5-23(9-13(15)7-20-12)18(24)17-11-29-19(22-17)27-2/h4,6-7,10-11,21H,3,5,8-9H2,1-2H3
• InChIKey: VXNPUYPOKFANGI-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)thiophene-3-sulfonamide
• 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)thiophene-3-sulfonamide
• 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]-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.54272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.471734
• LogD (pH = 7.4): 2.6356273
• Log P: 2.6410298
• 摩尔折射率: 121.1282 cm^3
• 极化性: 46.620346 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.35
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4