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

• ChemBase ID: 316985
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: c12c(NC(=O)CC2c2cnc(Oc3ccccc3)cc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C19H17N5O3/c1-20-19(26)17-16-13(9-14(25)22-18(16)24-23-17)11-7-8-15(21-10-11)27-12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3,(H,20,26)(H2,22,23,24,25)
• InChIKey: OWDGEZXPUVOYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7505374
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6657186
• LogD (pH = 7.4): 1.512659
• Log P: 1.6681559
• Molar Refractivity: 99.7707 cm^3
• Polarizability: 36.87274 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.42
• LOG S: -3.52
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 4