5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide

• ChemBase编号: 374445
• 分子式: C13H14N4O3S2
• 平均质量: 338.40526
• 单一同位素质量: 338.05073233
• SMILES: S(=O)(=O)(c1sc(c2c3c(nc(c2)NCCO)[nH]cc3)cc1)N
• Canonical SMILES: OCCNc1cc(c2ccc(s2)S(=O)(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H14N4O3S2/c14-22(19,20)12-2-1-10(21-12)9-7-11(15-5-6-18)17-13-8(9)3-4-16-13/h1-4,7,18H,5-6H2,(H2,14,19,20)(H2,15,16,17)
• InChIKey: ZWSPHPBZHKLFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
• IUPAC传统名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
• 别名: 5-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.894733
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.66941416
• LogD (pH = 7.4): 0.78137326
• Log P: 0.79533124
• 摩尔折射率: 85.0837 cm^3
• 极化性: 34.35262 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: 0.28
• LOG S: -1.91
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 5