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

• ChemBase ID: 344563
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c12c(c(nn1C(C)C)C)C(c1scc(c1)CN(C)C)CC(=O)N2
• Canonical SMILES: CN(Cc1csc(c1)C1CC(=O)Nc2c1c(C)nn2C(C)C)C
• InChI: InChI=1S/C17H24N4OS/c1-10(2)21-17-16(11(3)19-21)13(7-15(22)18-17)14-6-12(9-23-14)8-20(4)5/h6,9-10,13H,7-8H2,1-5H3,(H,18,22)
• InChIKey: UITIKVNUJYVETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.224617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5323511
• LogD (pH = 7.4): 1.2378228
• Log P: 2.2136242
• Molar Refractivity: 106.2547 cm^3
• Polarizability: 35.63188 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -3.5
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4