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

• ChemBase ID: 645793
• Molecular Formular: C18H15N7O
• Molecular Mass: 345.358
• Monoisotopic Mass: 345.13380814
• SMILES: c12c(C(c3c4n(nc3)cccn4)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(c2c(N1)n(nc2)Cc1cccnc1)c1cnn2c1nccc2
• InChI: InChI=1S/C18H15N7O/c26-16-7-13(14-9-21-24-6-2-5-20-17(14)24)15-10-22-25(18(15)23-16)11-12-3-1-4-19-8-12/h1-6,8-10,13H,7,11H2,(H,23,26)
• InChIKey: PZIDOSGDDVAGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5017028
• LogD (pH = 7.4): 0.6389627
• Log P: 0.6411205
• Molar Refractivity: 117.1575 cm^3
• Polarizability: 35.25795 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.24
• LOG S: -1.94
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 3