8-fluoro-2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 358900
• Molecular Formular: C18H21FN4O
• Molecular Mass: 328.3839432
• Monoisotopic Mass: 328.16993953
• SMILES: c12nc(cc(c1cccc2F)O)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)c(F)ccc2)CCCc1nccn1C
• InChI: InChI=1S/C18H21FN4O/c1-22(9-4-7-17-20-8-10-23(17)2)12-13-11-16(24)14-5-3-6-15(19)18(14)21-13/h3,5-6,8,10-11H,4,7,9,12H2,1-2H3,(H,21,24)
• InChIKey: WPZPZBBOPSFQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-({methyl[3-(1-methylimidazol-2-yl)propyl]amino}methyl)quinolin-4-ol
• Synonyms: 8-fluoro-2-({methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.051907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5553678
• LogD (pH = 7.4): 1.7292675
• Log P: 2.4214253
• Molar Refractivity: 91.4426 cm^3
• Polarizability: 36.02149 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -2.71
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 6