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

• ChemBase ID: 545355
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c12c(C(c3nc(ncc3)C(C)C)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(c2ccnc(n2)C(C)C)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-12(2)18-20-9-8-16(22-18)14-10-17(25)23-19-15(14)11-21-24(19)13-6-4-3-5-7-13/h3-9,11-12,14H,10H2,1-2H3,(H,23,25)
• InChIKey: HCWGDNLCAITANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.948414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.921172
• LogD (pH = 7.4): 2.9213066
• Log P: 2.9213097
• Molar Refractivity: 96.5367 cm^3
• Polarizability: 36.644627 Å^3
• Polar Surface Area: 72.7 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: 2.29
• LOG S: -3.58
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3