(3S)-1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N,N-dimethylazepan-3-amine

• ChemBase ID: 731834
• Molecular Formular: C22H27FN4
• Molecular Mass: 366.4749832
• Monoisotopic Mass: 366.2219751
• SMILES: c1(n2c(nc1c1ccc(cc1)F)cccc2)CN1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)Cc1c(nc2n1cccc2)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H27FN4/c1-25(2)19-7-3-5-13-26(15-19)16-20-22(17-9-11-18(23)12-10-17)24-21-8-4-6-14-27(20)21/h4,6,8-12,14,19H,3,5,7,13,15-16H2,1-2H3/t19-/m0/s1
• InChIKey: JNUBXSQAWZIVDK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N,N-dimethylazepan-3-amine
• IUPAC Traditional name: (3S)-1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N,N-dimethylazepan-3-amine
• Synonyms: (3S)-1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31710827
• LogD (pH = 7.4): 1.2780888
• Log P: 3.7255027
• Molar Refractivity: 109.1685 cm^3
• Polarizability: 42.80865 Å^3
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.47
• LOG S: -3.83
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 4