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

• ChemBase ID: 431866
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c12c(c(nn1C(C)C)C)C(c1c(nccc1)OC)CC(=O)N2
• Canonical SMILES: COc1ncccc1C1CC(=O)Nc2c1c(C)nn2C(C)C
• InChI: InChI=1S/C16H20N4O2/c1-9(2)20-15-14(10(3)19-20)12(8-13(21)18-15)11-6-5-7-17-16(11)22-4/h5-7,9,12H,8H2,1-4H3,(H,18,21)
• InChIKey: CEPDUVYSSUAILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5773001
• LogD (pH = 7.4): 1.5784447
• Log P: 1.57846
• Molar Refractivity: 95.3649 cm^3
• Polarizability: 31.563871 Å^3
• Polar Surface Area: 69.04 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: 1.41
• LOG S: -2.59
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3