2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase ID: 782374
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c12c(nc(cc1O)CNCCc1nc[nH]c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CNCCc1c[nH]cn1
• InChI: InChI=1S/C17H20N4O/c1-11-5-12(2)17-15(6-11)16(22)7-14(21-17)9-18-4-3-13-8-19-10-20-13/h5-8,10,18H,3-4,9H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: FPYDEUNSVUEKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol
• Synonyms: 2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.590456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.66124517
• LogD (pH = 7.4): 1.4950707
• Log P: 2.4184864
• Molar Refractivity: 86.513 cm^3
• Polarizability: 34.475025 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.35
• LOG S: -2.36
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5