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

• ChemBase ID: 431802
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c12c(NC(=O)CC2c2nc(ncc2)C(C)C)[nH]nc1c1sccc1
• Canonical SMILES: O=C1CC(c2ccnc(n2)C(C)C)c2c(N1)[nH]nc2c1cccs1
• InChI: InChI=1S/C17H17N5OS/c1-9(2)16-18-6-5-11(19-16)10-8-13(23)20-17-14(10)15(21-22-17)12-4-3-7-24-12/h3-7,9-10H,8H2,1-2H3,(H2,20,21,22,23)
• InChIKey: RAWATLPIMZUYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.830976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9175155
• LogD (pH = 7.4): 2.9024878
• Log P: 2.917845
• Molar Refractivity: 93.5165 cm^3
• Polarizability: 35.997623 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.99
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 3