1-methyl-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one

• ChemBase ID: 645812
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: c1(N2CC(=O)N(CC2)C)c2c(ncn1)scc2
• Canonical SMILES: O=C1CN(CCN1C)c1ncnc2c1ccs2
• InChI: InChI=1S/C11H12N4OS/c1-14-3-4-15(6-9(14)16)10-8-2-5-17-11(8)13-7-12-10/h2,5,7H,3-4,6H2,1H3
• InChIKey: WZDMSGJGJKLZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
• IUPAC Traditional name: 1-methyl-4-{thieno[2,3-d]pyrimidin-4-yl}piperazin-2-one
• Synonyms: 1-methyl-4-thieno[2,3-d]pyrimidin-4-yl-2-piperazinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.94247067
• Log P: 0.9425916
• Molar Refractivity: 66.4883 cm^3
• Polarizability: 24.913376 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.544945
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.93309546

供应商提供(Chembridge)

• Log P: 1.08
• LOG S: -1.93
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0