7-fluoro-3-({[2-(2-fluorophenyl)ethyl]amino}methyl)-N,N-dimethylquinolin-2-amine

• ChemBase ID: 333872
• Molecular Formular: C20H21F2N3
• Molecular Mass: 341.3976464
• Monoisotopic Mass: 341.17035413
• SMILES: n1c(c(cc2c1cc(cc2)F)CNCCc1c(F)cccc1)N(C)C
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CNCCc1ccccc1F)N(C)C
• InChI: InChI=1S/C20H21F2N3/c1-25(2)20-16(11-15-7-8-17(21)12-19(15)24-20)13-23-10-9-14-5-3-4-6-18(14)22/h3-8,11-12,23H,9-10,13H2,1-2H3
• InChIKey: FPOINNFAKAGZKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({[2-(2-fluorophenyl)ethyl]amino}methyl)-N,N-dimethylquinolin-2-amine
• IUPAC Traditional name: 7-fluoro-3-({[2-(2-fluorophenyl)ethyl]amino}methyl)-N,N-dimethylquinolin-2-amine
• Synonyms: 7-fluoro-3-({[2-(2-fluorophenyl)ethyl]amino}methyl)-N,N-dimethyl-2-quinolinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6056949
• LogD (pH = 7.4): 3.0041857
• Log P: 4.690289
• Molar Refractivity: 97.7698 cm^3
• Polarizability: 37.621853 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.95
• LOG S: -5.1
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 5