N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 375273
• Molecular Formular: C14H12N4O4S
• Molecular Mass: 332.33448
• Monoisotopic Mass: 332.05792588
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc(nc2)c2ccncc2)O)C=C1
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H12N4O4S/c19-13(17-10-3-6-23(21,22)8-10)11-7-16-12(18-14(11)20)9-1-4-15-5-2-9/h1-7,10H,8H2,(H,17,19)(H,16,18,20)
• InChIKey: FINOTUAHCLLCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-4-hydroxy-2-pyridin-4-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.777661
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.34109738
• LogD (pH = 7.4): 0.34257385
• Log P: 0.34277198
• Molar Refractivity: 92.7071 cm^3
• Polarizability: 32.02446 Å^3
• Polar Surface Area: 122.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.75
• LOG S: -2.29
• Polar Surface Area: 122.14 Å^2
• Rotatable Bonds: 3