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

• ChemBase ID: 560290
• Molecular Formular: C21H22N4S2
• Molecular Mass: 394.55618
• Monoisotopic Mass: 394.12858872
• SMILES: n1c(c(cc2c1cc(SC)cc2)CNCCCn1cncc1)c1sccc1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CNCCCn1cncc1)c1cccs1
• InChI: InChI=1S/C21H22N4S2/c1-26-18-6-5-16-12-17(14-22-7-3-9-25-10-8-23-15-25)21(24-19(16)13-18)20-4-2-11-27-20/h2,4-6,8,10-13,15,22H,3,7,9,14H2,1H3
• InChIKey: PEVOFDCJRQEGFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl]({[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• Synonyms: 3-(1H-imidazol-1-yl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34856993
• LogD (pH = 7.4): 1.5926011
• Log P: 4.094577
• Molar Refractivity: 114.4462 cm^3
• Polarizability: 46.731625 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -5.14
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 7