5-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline

• ChemBase ID: 368055
• Molecular Formular: C16H11N3S
• Molecular Mass: 277.34364
• Monoisotopic Mass: 277.06736837
• SMILES: c12c(c3c4c(nccc4)ccc3)ncnc1scc2C
• Canonical SMILES: Cc1csc2c1c(ncn2)c1cccc2c1cccn2
• InChI: InChI=1S/C16H11N3S/c1-10-8-20-16-14(10)15(18-9-19-16)12-4-2-6-13-11(12)5-3-7-17-13/h2-9H,1H3
• InChIKey: ZGRVERZKSHXOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline
• IUPAC Traditional name: 5-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline
• Synonyms: 5-(5-methylthieno[2,3-d]pyrimidin-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9763045
• LogD (pH = 7.4): 3.9971018
• Log P: 3.997374
• Molar Refractivity: 79.7417 cm^3
• Polarizability: 33.487206 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -5.21
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1