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

• ChemBase ID: 476728
• Molecular Formular: C17H13N3OS
• Molecular Mass: 307.36962
• Monoisotopic Mass: 307.07793305
• SMILES: c12c(c3c4c(nccc4)c(cc3)OC)ncnc1scc2C
• Canonical SMILES: COc1ccc(c2c1nccc2)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C17H13N3OS/c1-10-8-22-17-14(10)16(19-9-20-17)12-5-6-13(21-2)15-11(12)4-3-7-18-15/h3-9H,1-2H3
• InChIKey: KOMPIFPUWNEUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8391783
• LogD (pH = 7.4): 3.8396962
• Log P: 3.8397028
• Molar Refractivity: 86.2049 cm^3
• Polarizability: 35.960037 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -5.72
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2