4-[2-(furan-2-yl)pyrimidin-5-yl]-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 641755
• Molecular Formular: C20H16N6O2
• Molecular Mass: 372.38004
• Monoisotopic Mass: 372.13347378
• SMILES: c12c(C(c3cnc(nc3)c3occc3)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(c2cnc(nc2)c2ccco2)c2c(N1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C20H16N6O2/c27-18-7-15(14-9-22-19(23-10-14)17-4-2-6-28-17)16-11-24-26(20(16)25-18)12-13-3-1-5-21-8-13/h1-6,8-11,15H,7,12H2,(H,25,27)
• InChIKey: ZMMNZCCHDJEXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(furan-2-yl)pyrimidin-5-yl]-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-[2-(furan-2-yl)pyrimidin-5-yl]-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-[2-(2-furyl)pyrimidin-5-yl]-1-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227783
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1761527
• LogD (pH = 7.4): 1.3145564
• Log P: 1.3167293
• Molar Refractivity: 123.9082 cm^3
• Polarizability: 38.55544 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.68
• LOG S: -1.19
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4