3-(1-hydroxy-3-methylbutan-2-yl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 531996
• Molecular Formular: C13H18N2O2S
• Molecular Mass: 266.35922
• Monoisotopic Mass: 266.10889883
• SMILES: c12c(ncn(c1=O)C(C(C)C)CO)sc(c2C)C
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(C)c(s2)C)C(C)C
• InChI: InChI=1S/C13H18N2O2S/c1-7(2)10(5-16)15-6-14-12-11(13(15)17)8(3)9(4)18-12/h6-7,10,16H,5H2,1-4H3
• InChIKey: SLPKPRQWDLRHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxy-3-methylbutan-2-yl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(1-hydroxy-3-methylbutan-2-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[1-(hydroxymethyl)-2-methylpropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6676543
• LogD (pH = 7.4): 2.6681006
• Log P: 2.6681063
• Molar Refractivity: 73.866 cm^3
• Polarizability: 27.048035 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.070386

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -2.82
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3