N-methyl-4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 551659
• 分子式: C11H16N4O2S
• 平均质量: 268.33534
• 单一同位素质量: 268.09939677
• SMILES: c12c(NC(=O)CC2CCSC)[nH]nc1C(=O)NC
• Canonical SMILES: CSCCC1CC(=O)Nc2c1c(n[nH]2)C(=O)NC
• InChI: InChI=1S/C11H16N4O2S/c1-12-11(17)9-8-6(3-4-18-2)5-7(16)13-10(8)15-14-9/h6H,3-5H2,1-2H3,(H,12,17)(H2,13,14,15,16)
• InChIKey: GOXXLOSFWBHLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: N-methyl-4-[2-(methylthio)ethyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7927613
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.30139387
• LogD (pH = 7.4): 0.16021132
• Log P: 0.30354828
• 摩尔折射率: 72.4876 cm^3
• 极化性: 26.469872 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.3
• LOG S: -2.21
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4