4-(8-methoxy-2H-chromen-3-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 838063
• Molecular Formular: C22H20N4O3
• Molecular Mass: 388.4192
• Monoisotopic Mass: 388.15354052
• SMILES: c12c(C(C3=Cc4c(OC3)c(OC)ccc4)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: COc1cccc2c1OCC(=C2)C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C22H20N4O3/c1-28-19-6-2-5-15-8-16(13-29-21(15)19)17-9-20(27)25-22-18(17)11-24-26(22)12-14-4-3-7-23-10-14/h2-8,10-11,17H,9,12-13H2,1H3,(H,25,27)
• InChIKey: UHYIBBVTTQCFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methoxy-2H-chromen-3-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(8-methoxy-2H-chromen-3-yl)-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(8-methoxy-2H-chromen-3-yl)-1-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230709
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.597737
• LogD (pH = 7.4): 1.7349765
• Log P: 1.737134
• Molar Refractivity: 120.4823 cm^3
• Polarizability: 41.00797 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -2.14
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 4