4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 546774
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c12c(C3c4c(n(nc4)c4ccccc4)NC(=O)C3)cnn1c(cc(n2)C)C
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1cnn2c1nc(C)cc2C)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-12-8-13(2)25-19(23-12)16(10-21-25)15-9-18(27)24-20-17(15)11-22-26(20)14-6-4-3-5-7-14/h3-8,10-11,15H,9H2,1-2H3,(H,24,27)
• InChIKey: LHXCQGLIGQNCED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.957624
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1231592
• LogD (pH = 7.4): 2.123208
• Log P: 2.1232097
• Molar Refractivity: 113.9013 cm^3
• Polarizability: 38.571545 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 2