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

• ChemBase编号: 733399
• 分子式: C17H15N5O2S2
• 平均质量: 385.4633
• 单一同位素质量: 385.06671675
• SMILES: S(=O)(=O)(c1sc(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(s1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H15N5O2S2/c18-26(23,24)16-4-3-14(25-16)13-8-15(22-17-12(13)5-7-20-17)21-10-11-2-1-6-19-9-11/h1-9H,10H2,(H2,18,23,24)(H2,20,21,22)
• InChIKey: DUXRETROCQLKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.894735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7998708
• LogD (pH = 7.4): 1.9773638
• Log P: 1.9922339
• 摩尔折射率: 101.2471 cm^3
• 极化性: 40.559082 Å^3
• 极化表面积: 113.76 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: 3
• Log P: 1.1
• LOG S: -1.65
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 5