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

• ChemBase编号: 332681
• 分子式: C25H26N4O3S2
• 平均质量: 494.62894
• 单一同位素质量: 494.14463271
• SMILES: S(=O)(=O)(c1sccc1)NCc1c2c(CN(C(=O)c3c4[nH]c(c(c4ccc3)C)C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1CNS(=O)(=O)c1cccs1)CCN(C2)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C25H26N4O3S2/c1-15-16(2)28-24-19(15)6-4-7-21(24)25(30)29-10-9-20-18(14-29)12-26-17(3)22(20)13-27-34(31,32)23-8-5-11-33-23/h4-8,11-12,27-28H,9-10,13-14H2,1-3H3
• InChIKey: ATXKSJDLQHEGQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dimethyl-1H-indole-7-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[7-(2,3-dimethyl-1H-indole-7-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({7-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-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): 3.0921986
• LogD (pH = 7.4): 3.24351
• Log P: 3.26166
• 摩尔折射率: 134.4969 cm^3
• 极化性: 52.532135 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: 3.73
• LOG S: -7.03
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4