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

• ChemBase编号: 581492
• 分子式: C19H16FN5O2S
• 平均质量: 397.4260432
• 单一同位素质量: 397.100874
• SMILES: S(=O)(=O)(c1cc(c(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)cc1)F)N
• Canonical SMILES: Fc1cc(ccc1c1cc(NCc2cccnc2)nc2c1cc[nH]2)S(=O)(=O)N
• InChI: InChI=1S/C19H16FN5O2S/c20-17-8-13(28(21,26)27)3-4-14(17)16-9-18(25-19-15(16)5-7-23-19)24-11-12-2-1-6-22-10-12/h1-10H,11H2,(H2,21,26,27)(H2,23,24,25)
• InChIKey: PSDNDMUBPBJDQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.467825
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9251033
• LogD (pH = 7.4): 2.1843805
• Log P: 2.1917918
• 摩尔折射率: 105.4137 cm^3
• 极化性: 41.52333 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: 2.38
• LOG S: -2.83
• 极化表面积: 113.76 Å^2
• 可自由旋转的化学键: 5