[2-(1H-imidazol-1-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine

• ChemBase ID: 706002
• Molecular Formular: C20H20N4OS
• Molecular Mass: 364.464
• Monoisotopic Mass: 364.13578228
• SMILES: n1c(c2cscc2)c(cc2c1cc(cc2)OC)CNCCn1cncc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNCCn1cncc1)c1cscc1
• InChI: InChI=1S/C20H20N4OS/c1-25-18-3-2-15-10-17(12-21-5-7-24-8-6-22-14-24)20(23-19(15)11-18)16-4-9-26-13-16/h2-4,6,8-11,13-14,21H,5,7,12H2,1H3
• InChIKey: HFXAMIFPUGXWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• IUPAC Traditional name: [2-(imidazol-1-yl)ethyl]({[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl})amine
• Synonyms: 2-(1H-imidazol-1-yl)-N-{[7-methoxy-2-(3-thienyl)-3-quinolinyl]methyl}ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.89
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.09

JChem

• Molar Refractivity: 103.501 cm^3
• Polarizability: 42.482906 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3325422
• LogD (pH = 7.4): 1.2765734
• Log P: 3.2520225