N-methyl-N-[(5-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)methyl]methanesulfonamide

• ChemBase ID: 376969
• Molecular Formular: C13H16N4O4S
• Molecular Mass: 324.35554
• Monoisotopic Mass: 324.08922601
• SMILES: c12c(NC(=O)CC1c1oc(CN(S(=O)(=O)C)C)cc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc(o1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H16N4O4S/c1-17(22(2,19)20)7-8-3-4-11(21-8)9-5-12(18)15-13-10(9)6-14-16-13/h3-4,6,9H,5,7H2,1-2H3,(H2,14,15,16,18)
• InChIKey: MDUGTVGSVVULOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-{6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)methyl]methanesulfonamide
• IUPAC Traditional name: N-methyl-N-[(5-{6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)methyl]methanesulfonamide
• Synonyms: N-methyl-N-{[5-(6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-furyl]methyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59830606
• LogD (pH = 7.4): -0.5983254
• Log P: -0.5982926
• Molar Refractivity: 81.5907 cm^3
• Polarizability: 30.570862 Å^3
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.57
• Polar Surface Area: 108.3 Å^2
• Rotatable Bonds: 3