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

• ChemBase编号: 567787
• 分子式: C23H22N4O3S2
• 平均质量: 466.57578
• 单一同位素质量: 466.11333258
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3cc4c([nH]cc4)cc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C2)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H22N4O3S2/c1-15-20(13-26-32(29,30)22-3-2-10-31-22)19-7-9-27(14-18(19)12-25-15)23(28)17-4-5-21-16(11-17)6-8-24-21/h2-6,8,10-12,24,26H,7,9,13-14H2,1H3
• InChIKey: ZWQXHVBCVNKRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1H-indole-5-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[7-(1H-indole-5-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-{[7-(1H-indol-5-ylcarbonyl)-3-methyl-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3792157
• LogD (pH = 7.4): 2.5305274
• Log P: 2.5486774
• 摩尔折射率: 124.306 cm^3
• 极化性: 49.005157 Å^3
• 极化表面积: 95.16 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: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -5.6
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4