3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 775194
• Molecular Formular: C13H12N4O3S
• Molecular Mass: 304.32438
• Monoisotopic Mass: 304.06301126
• SMILES: c12c(=O)n(cnc1ccs2)Cc1nc(no1)C1COCC1
• Canonical SMILES: O=c1n(cnc2c1scc2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H12N4O3S/c18-13-11-9(2-4-21-11)14-7-17(13)5-10-15-12(16-20-10)8-1-3-19-6-8/h2,4,7-8H,1,3,5-6H2
• InChIKey: UHNNHDJNZJUQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.96785045
• LogD (pH = 7.4): 0.9678892
• Log P: 0.9678897
• Molar Refractivity: 77.8618 cm^3
• Polarizability: 27.648453 Å^3
• Polar Surface Area: 80.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.24
• LOG S: -2.52
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 3