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

• ChemBase ID: 551659
• Molecular Formular: C11H16N4O2S
• Molecular Mass: 268.33534
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-4-[2-(methylsulfanyl)ethyl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: N-methyl-4-[2-(methylthio)ethyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7927613
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.30139387
• LogD (pH = 7.4): 0.16021132
• Log P: 0.30354828
• Molar Refractivity: 72.4876 cm^3
• Polarizability: 26.469872 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.3
• LOG S: -2.21
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4