6-fluoro-2-[({imidazo[1,2-a]pyridin-2-ylmethyl}amino)methyl]quinolin-4-ol

• ChemBase ID: 353186
• Molecular Formular: C18H15FN4O
• Molecular Mass: 322.3363032
• Monoisotopic Mass: 322.12298934
• SMILES: n1c2n(cc1CNCc1nc3c(c(c1)O)cc(cc3)F)cccc2
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H15FN4O/c19-12-4-5-16-15(7-12)17(24)8-13(21-16)9-20-10-14-11-23-6-2-1-3-18(23)22-14/h1-8,11,20H,9-10H2,(H,21,24)
• InChIKey: RYVWKAVXHPTLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[({imidazo[1,2-a]pyridin-2-ylmethyl}amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-[({imidazo[1,2-a]pyridin-2-ylmethyl}amino)methyl]quinolin-4-ol
• Synonyms: 6-fluoro-2-{[(imidazo[1,2-a]pyridin-2-ylmethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.1188672
• Log P: 2.2021065
• Molar Refractivity: 88.8712 cm^3
• Polarizability: 34.94804 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.947181
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9993168

供应商提供(Chembridge)

• Log P: 2.86
• LOG S: -4.09
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2