2-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol

• ChemBase ID: 679667
• Molecular Formular: C16H18N4OS
• Molecular Mass: 314.40532
• Monoisotopic Mass: 314.12013222
• SMILES: c1(n(ccn1)C)SCCNCc1nc2c(c(c1)O)cccc2
• Canonical SMILES: Cn1ccnc1SCCNCc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C16H18N4OS/c1-20-8-6-18-16(20)22-9-7-17-11-12-10-15(21)13-4-2-3-5-14(13)19-12/h2-6,8,10,17H,7,9,11H2,1H3,(H,19,21)
• InChIKey: QQHFWQFDEDVMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 2-[({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)methyl]quinolin-4-ol
• Synonyms: 2-[({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)methyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.084867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06641536
• LogD (pH = 7.4): 1.8651302
• Log P: 2.4268644
• Molar Refractivity: 89.0619 cm^3
• Polarizability: 35.843456 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.01
• LOG S: -3.06
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6