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

• ChemBase编号: 711920
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: S(=O)(=O)(c1c(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)cccc1)N
• Canonical SMILES: NS(=O)(=O)c1ccccc1c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H17N5O2S/c20-27(25,26)17-6-2-1-5-14(17)16-10-18(24-19-15(16)7-9-22-19)23-12-13-4-3-8-21-11-13/h1-11H,12H2,(H2,20,25,26)(H2,22,23,24)
• InChIKey: HYVCNRQMQLNBAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012424
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7339305
• LogD (pH = 7.4): 2.04298
• Log P: 2.04909
• 摩尔折射率: 105.1973 cm^3
• 极化性: 41.872456 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: 1.35
• LOG S: -1.82
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 5