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

• ChemBase ID: 409311
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c12c(C(c3nc(n4c3cccc4)C)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1Nc2n(ncc2C(C1)c1nc(n2c1cccc2)C)Cc1cccnc1
• InChI: InChI=1S/C20H18N6O/c1-13-23-19(17-6-2-3-8-25(13)17)15-9-18(27)24-20-16(15)11-22-26(20)12-14-5-4-7-21-10-14/h2-8,10-11,15H,9,12H2,1H3,(H,24,27)
• InChIKey: HHKMDNOAZKDHLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.214864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96156365
• LogD (pH = 7.4): 0.12563193
• Log P: 0.6525014
• Molar Refractivity: 113.7634 cm^3
• Polarizability: 38.566326 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -1.15
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3