4-[2-(benzyloxy)ethyl]thieno[2,3-d]pyrimidine

• ChemBase ID: 611027
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c12c(ncnc1CCOCc1ccccc1)scc2
• Canonical SMILES: c1ccc(cc1)COCCc1ncnc2c1ccs2
• InChI: InChI=1S/C15H14N2OS/c1-2-4-12(5-3-1)10-18-8-6-14-13-7-9-19-15(13)17-11-16-14/h1-5,7,9,11H,6,8,10H2
• InChIKey: HYBFJNWWVWSXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(benzyloxy)ethyl]thieno[2,3-d]pyrimidine
• IUPAC Traditional name: 4-[2-(benzyloxy)ethyl]thieno[2,3-d]pyrimidine
• Synonyms: 4-[2-(benzyloxy)ethyl]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2119358
• LogD (pH = 7.4): 3.2119565
• Log P: 3.2119567
• Molar Refractivity: 76.3719 cm^3
• Polarizability: 29.78105 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -3.81
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 5