4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase ID: 480400
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: c12c(C3c4c(NC(=O)C3)[nH]nc4C(=O)NC)cnn1c(cc(n2)C)C
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C16H17N7O2/c1-7-4-8(2)23-15(19-7)10(6-18-23)9-5-11(24)20-14-12(9)13(21-22-14)16(25)17-3/h4,6,9H,5H2,1-3H3,(H,17,25)(H2,20,21,22,24)
• InChIKey: BFOXLIODAMZRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.749405
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20066576
• LogD (pH = 7.4): -0.35409218
• Log P: -0.1982581
• Molar Refractivity: 102.8301 cm^3
• Polarizability: 33.085865 Å^3
• Polar Surface Area: 117.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.41
• LOG S: -2.03
• Polar Surface Area: 117.07 Å^2
• Rotatable Bonds: 2