3-(1H-1,3-benzodiazol-2-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 496250
• Molecular Formular: C14H10N4OS
• Molecular Mass: 282.3204
• Monoisotopic Mass: 282.05753196
• SMILES: c12c(=O)n(cnc1ccs2)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: O=c1n(cnc2c1scc2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10N4OS/c19-14-13-11(5-6-20-13)15-8-18(14)7-12-16-9-3-1-2-4-10(9)17-12/h1-6,8H,7H2,(H,16,17)
• InChIKey: YCDGBTMHFKVGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-2-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(1H-1,3-benzodiazol-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-(1H-benzimidazol-2-ylmethyl)thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.458475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3523315
• LogD (pH = 7.4): 1.9275969
• Log P: 1.945197
• Molar Refractivity: 77.5361 cm^3
• Polarizability: 29.402256 Å^3
• Polar Surface Area: 61.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.54
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2