5-ethyl-3-(1-hydroxybutan-2-yl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 468091
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: c12c(ncn(c1=O)C(CO)CC)sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(cn2)C(CO)CC
• InChI: InChI=1S/C13H18N2O2S/c1-4-9(6-16)15-7-14-12-11(13(15)17)10(5-2)8(3)18-12/h7,9,16H,4-6H2,1-3H3
• InChIKey: QLTNQVWZDZOHOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-(1-hydroxybutan-2-yl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-ethyl-3-(1-hydroxybutan-2-yl)-6-methylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-ethyl-3-[1-(hydroxymethyl)propyl]-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0787735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7473266
• LogD (pH = 7.4): 2.7476974
• Log P: 2.7477021
• Molar Refractivity: 73.9954 cm^3
• Polarizability: 27.04788 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -2.93
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4