5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methylquinoline

• ChemBase ID: 465468
• Molecular Formular: C15H12FN3O
• Molecular Mass: 269.2736832
• Monoisotopic Mass: 269.09644024
• SMILES: n1c(c2c3c(nccc3)c(cc2)C)ncc(c1OC)F
• Canonical SMILES: COc1nc(ncc1F)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C15H12FN3O/c1-9-5-6-11(10-4-3-7-17-13(9)10)14-18-8-12(16)15(19-14)20-2/h3-8H,1-2H3
• InChIKey: YZRICISKOQLNNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methylquinoline
• IUPAC Traditional name: 5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methylquinoline
• Synonyms: 5-(5-fluoro-4-methoxypyrimidin-2-yl)-8-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6096466
• LogD (pH = 7.4): 3.6290925
• Log P: 3.6293468
• Molar Refractivity: 84.089 cm^3
• Polarizability: 29.366404 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: 2.56
• LOG S: -3.35
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2