8-methoxy-2-[2-(methylsulfanyl)pyrimidin-5-yl]quinoline

• ChemBase ID: 437447
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1c2c(OC)cccc2ccc1c1cnc(nc1)SC
• Canonical SMILES: COc1cccc2c1nc(cc2)c1cnc(nc1)SC
• InChI: InChI=1S/C15H13N3OS/c1-19-13-5-3-4-10-6-7-12(18-14(10)13)11-8-16-15(20-2)17-9-11/h3-9H,1-2H3
• InChIKey: JJNKPCAMYCHLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-[2-(methylsulfanyl)pyrimidin-5-yl]quinoline
• IUPAC Traditional name: 8-methoxy-2-[2-(methylsulfanyl)pyrimidin-5-yl]quinoline
• Synonyms: 8-methoxy-2-[2-(methylthio)-5-pyrimidinyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3897502
• LogD (pH = 7.4): 3.3897972
• Log P: 3.3897977
• Molar Refractivity: 80.5759 cm^3
• Polarizability: 33.61437 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -3.94
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 1