2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzene-1-sulfonamide

• ChemBase编号: 843433
• 分子式: C15H16N4O3S
• 平均质量: 332.37754
• 单一同位素质量: 332.09431139
• SMILES: S(=O)(=O)(c1c(c2c3c(nc(c2)NCCO)[nH]cc3)cccc1)N
• Canonical SMILES: OCCNc1cc(c2c(n1)[nH]cc2)c1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C15H16N4O3S/c16-23(21,22)13-4-2-1-3-10(13)12-9-14(17-7-8-20)19-15-11(12)5-6-18-15/h1-6,9,20H,7-8H2,(H2,16,21,22)(H2,17,18,19)
• InChIKey: WMUXFUIGYLVKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzene-1-sulfonamide
• IUPAC传统名: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzenesulfonamide
• 别名: 2-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.012455
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.59887785
• LogD (pH = 7.4): 0.84684753
• Log P: 0.8521872
• 摩尔折射率: 89.0339 cm^3
• 极化性: 35.636036 Å^3
• 极化表面积: 121.1 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: 4
• 质子供体: 4
• Log P: 0.54
• LOG S: -2.08
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 5