3-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 446171
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C14H17N3O4S/c18-7-10-5-16(2-3-21-8-10)12(19)6-17-9-15-11-1-4-22-13(11)14(17)20/h1,4,9-10,18H,2-3,5-8H2
• InChIKey: RMRYVXKBUQWWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-{2-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-oxoethyl}thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.87518764
• LogD (pH = 7.4): -0.87512535
• Log P: -0.8751246
• Molar Refractivity: 82.3104 cm^3
• Polarizability: 30.348164 Å^3
• Polar Surface Area: 82.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.88
• LOG S: -2.12
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3