2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetamide

• ChemBase ID: 651349
• Molecular Formular: C15H12FN3O2S
• Molecular Mass: 317.3380832
• Monoisotopic Mass: 317.06342586
• SMILES: c12c(ncn(c1=O)CC(=O)N)sc(c2c1ccc(cc1)F)C
• Canonical SMILES: NC(=O)Cn1cnc2c(c1=O)c(c1ccc(cc1)F)c(s2)C
• InChI: InChI=1S/C15H12FN3O2S/c1-8-12(9-2-4-10(16)5-3-9)13-14(22-8)18-7-19(15(13)21)6-11(17)20/h2-5,7H,6H2,1H3,(H2,17,20)
• InChIKey: YBJGDJBGQVJSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl]acetamide
• IUPAC Traditional name: 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• Synonyms: 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0016718
• LogD (pH = 7.4): 2.0016844
• Log P: 2.0016847
• Molar Refractivity: 82.3775 cm^3
• Polarizability: 30.96951 Å^3
• Polar Surface Area: 75.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -2.89
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3