8-[2-(methylsulfanyl)pyrimidin-4-yl]quinoline

• ChemBase ID: 865231
• Molecular Formular: C14H11N3S
• Molecular Mass: 253.32224
• Monoisotopic Mass: 253.06736837
• SMILES: c1(c2nc(ncc2)SC)c2ncccc2ccc1
• Canonical SMILES: CSc1nccc(n1)c1cccc2c1nccc2
• InChI: InChI=1S/C14H11N3S/c1-18-14-16-9-7-12(17-14)11-6-2-4-10-5-3-8-15-13(10)11/h2-9H,1H3
• InChIKey: OXDNFVZJEOQKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(methylsulfanyl)pyrimidin-4-yl]quinoline
• IUPAC Traditional name: 8-[2-(methylsulfanyl)pyrimidin-4-yl]quinoline
• Synonyms: 8-[2-(methylthio)pyrimidin-4-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5419455
• LogD (pH = 7.4): 3.547399
• Log P: 3.547469
• Molar Refractivity: 74.1127 cm^3
• Polarizability: 31.151255 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.02
• LOG S: -2.77
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2