N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-sulfonamide

• ChemBase编号: 357631
• 分子式: C20H22N4O3S4
• 平均质量: 494.67368
• 单一同位素质量: 494.05747458
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)CSc3nc(cs3)C)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cccs1)C)CSc1scc(n1)C
• InChI: InChI=1S/C20H22N4O3S4/c1-13-11-29-20(23-13)30-12-18(25)24-6-5-16-15(10-24)8-21-14(2)17(16)9-22-31(26,27)19-4-3-7-28-19/h3-4,7-8,11,22H,5-6,9-10,12H2,1-2H3
• InChIKey: PQBCWJCFLBRMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]thiophene-2-sulfonamide
• IUPAC传统名: N-[(3-methyl-7-{2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl}-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methyl]thiophene-2-sulfonamide
• 别名: N-[(3-methyl-7-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.7849865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8920872
• LogD (pH = 7.4): 2.043461
• Log P: 2.0616121
• 摩尔折射率: 124.2276 cm^3
• 极化性: 48.572166 Å^3
• 极化表面积: 92.26 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.19
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6