4-(8-methoxy-2H-chromen-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase ID: 627137
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c12c(NC(=O)CC2C2=Cc3c(OC2)c(OC)ccc3)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)C1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C18H18N4O4/c1-19-18(24)15-14-11(7-13(23)20-17(14)22-21-15)10-6-9-4-3-5-12(25-2)16(9)26-8-10/h3-6,11H,7-8H2,1-2H3,(H,19,24)(H2,20,21,22,23)
• InChIKey: JLRVMMAKPNAQMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methoxy-2H-chromen-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: 4-(8-methoxy-2H-chromen-3-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: 4-(8-methoxy-2H-chromen-3-yl)-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7531376
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.56446445
• LogD (pH = 7.4): 0.41210014
• Log P: 0.56682396
• Molar Refractivity: 96.4137 cm^3
• Polarizability: 35.295975 Å^3
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.82
• LOG S: -2.48
• Polar Surface Area: 105.34 Å^2
• Rotatable Bonds: 3