N-{[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine

• ChemBase ID: 843743
• Molecular Formular: C24H28N2O2S
• Molecular Mass: 408.55632
• Monoisotopic Mass: 408.18714915
• SMILES: c1(nc2c(cc1CNC1CCCC1)ccc(c2)SC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc2cc(SC)ccc2cc1CNC1CCCC1)OC
• InChI: InChI=1S/C24H28N2O2S/c1-27-19-9-11-23(28-2)21(13-19)24-17(15-25-18-6-4-5-7-18)12-16-8-10-20(29-3)14-22(16)26-24/h8-14,18,25H,4-7,15H2,1-3H3
• InChIKey: BWOAFIAAMNKLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine
• IUPAC Traditional name: N-{[2-(2,5-dimethoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}cyclopentanamine
• Synonyms: N-{[2-(2,5-dimethoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}cyclopentanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.163556
• LogD (pH = 7.4): 2.740847
• Log P: 5.3899016
• Molar Refractivity: 120.09 cm^3
• Polarizability: 49.77007 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -4.64
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 4