3-(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)quinolin-7-ol

• ChemBase ID: 726513
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: c1(c2cc3c(nc2)cc(cc3)O)n(ccn1)CCSc1n(ccn1)C
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)c1nccn1CCSc1nccn1C
• InChI: InChI=1S/C18H17N5OS/c1-22-6-4-20-18(22)25-9-8-23-7-5-19-17(23)14-10-13-2-3-15(24)11-16(13)21-12-14/h2-7,10-12,24H,8-9H2,1H3
• InChIKey: PAXPMOKVPIMYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-imidazol-2-yl)quinolin-7-ol
• IUPAC Traditional name: 3-(1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}imidazol-2-yl)quinolin-7-ol
• Synonyms: 3-(1-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-imidazol-2-yl)quinolin-7-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.2394323
• LogD (pH = 7.4): 2.8774521
• Log P: 2.91702
• Molar Refractivity: 109.2892 cm^3
• Polarizability: 39.475224 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.677979
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -3.62
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1