3-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}azepan-2-one

• ChemBase ID: 816397
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1(c(=O)c2c(nc1)scc2)C1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1n1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C12H13N3O2S/c16-10-9(3-1-2-5-13-10)15-7-14-11-8(12(15)17)4-6-18-11/h4,6-7,9H,1-3,5H2,(H,13,16)
• InChIKey: PHPUQFJXEUYPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}azepan-2-one
• IUPAC Traditional name: 3-{4-oxothieno[2,3-d]pyrimidin-3-yl}azepan-2-one
• Synonyms: 3-(2-oxoazepan-3-yl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.270081
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85160476
• LogD (pH = 7.4): 0.8518908
• Log P: 0.851895
• Molar Refractivity: 68.7526 cm^3
• Polarizability: 25.282484 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -1.73
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 1