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

• ChemBase ID: 493519
• Molecular Formular: C17H13N3S
• Molecular Mass: 291.37022
• Monoisotopic Mass: 291.08301843
• SMILES: c12c(c3c4c(nccc4)c(cc3)C)ncnc1scc2C
• Canonical SMILES: Cc1ccc(c2c1nccc2)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H13N3S/c1-10-5-6-13(12-4-3-7-18-15(10)12)16-14-11(2)8-21-17(14)20-9-19-16/h3-9H,1-2H3
• InChIKey: HJGRYHLCCBRIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline
• IUPAC Traditional name: 8-methyl-5-{5-methylthieno[2,3-d]pyrimidin-4-yl}quinoline
• Synonyms: 8-methyl-5-(5-methylthieno[2,3-d]pyrimidin-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Log P: 4.5107956
• Molar Refractivity: 84.7829 cm^3
• Polarizability: 35.2516 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4859276
• LogD (pH = 7.4): 4.5104723

供应商提供(Chembridge)

• Log P: 3.87
• LOG S: -5.74
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0