3-{6-ethyl-4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-1-methylpyrrolidin-2-one

• ChemBase ID: 842962
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c12c(ncn(c1=O)C1C(=O)N(CC1)C)sc(c2c1ccccc1)CC
• Canonical SMILES: CCc1sc2c(c1c1ccccc1)c(=O)n(cn2)C1CCN(C1=O)C
• InChI: InChI=1S/C19H19N3O2S/c1-3-14-15(12-7-5-4-6-8-12)16-17(25-14)20-11-22(19(16)24)13-9-10-21(2)18(13)23/h4-8,11,13H,3,9-10H2,1-2H3
• InChIKey: WMTDQALMKOAVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-ethyl-4-oxo-5-phenyl-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-1-methylpyrrolidin-2-one
• IUPAC Traditional name: 3-{6-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl}-1-methylpyrrolidin-2-one
• Synonyms: 6-ethyl-3-(1-methyl-2-oxopyrrolidin-3-yl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.311357
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8512661
• LogD (pH = 7.4): 2.8512943
• Log P: 2.8512945
• Molar Refractivity: 99.1202 cm^3
• Polarizability: 37.895317 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -4.05
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3