3-(1H-imidazol-2-ylmethyl)-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 557352
• Molecular Formular: C14H10N4OS2
• Molecular Mass: 314.3854
• Monoisotopic Mass: 314.02960296
• SMILES: c12c(csc2ncn(c1=O)Cc1ncc[nH]1)c1sccc1
• Canonical SMILES: O=c1n(cnc2c1c(cs2)c1cccs1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H10N4OS2/c19-14-12-9(10-2-1-5-20-10)7-21-13(12)17-8-18(14)6-11-15-3-4-16-11/h1-5,7-8H,6H2,(H,15,16)
• InChIKey: IRSFOVYRIKHLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-ylmethyl)-5-(thiophen-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(1H-imidazol-2-ylmethyl)-5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(1H-imidazol-2-ylmethyl)-5-(2-thienyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5963955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0082136
• LogD (pH = 7.4): 1.8091676
• Log P: 1.9983988
• Molar Refractivity: 82.9823 cm^3
• Polarizability: 31.547003 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -2.91
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 3