6-fluoro-2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 646545
• Molecular Formular: C15H15FN4O
• Molecular Mass: 286.3042032
• Monoisotopic Mass: 286.12298934
• SMILES: c12c(nc(cc1O)CNCCc1nc[nH]c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1c[nH]cn1
• InChI: InChI=1S/C15H15FN4O/c16-10-1-2-14-13(5-10)15(21)6-12(20-14)8-17-4-3-11-7-18-9-19-11/h1-2,5-7,9,17H,3-4,8H2,(H,18,19)(H,20,21)
• InChIKey: IVFIRDQLFWHRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 6-fluoro-2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.105237
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4881095
• LogD (pH = 7.4): 0.66322505
• Log P: 1.5343455
• Molar Refractivity: 76.647 cm^3
• Polarizability: 30.573503 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.5
• LOG S: -1.56
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5