N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5,8-dimethoxy-4-methylquinolin-2-amine

• ChemBase ID: 524349
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(c(cc(n1)NCc1n(cnc1)CC)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(NCc1cncn1CC)cc2C)OC
• InChI: InChI=1S/C18H22N4O2/c1-5-22-11-19-9-13(22)10-20-16-8-12(2)17-14(23-3)6-7-15(24-4)18(17)21-16/h6-9,11H,5,10H2,1-4H3,(H,20,21)
• InChIKey: DEDJQYMGHCBFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5,8-dimethoxy-4-methylquinolin-2-amine
• IUPAC Traditional name: N-[(3-ethylimidazol-4-yl)methyl]-5,8-dimethoxy-4-methylquinolin-2-amine
• Synonyms: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5,8-dimethoxy-4-methylquinolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.700779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7102017
• LogD (pH = 7.4): 2.4639356
• Log P: 2.5027032
• Molar Refractivity: 95.5444 cm^3
• Polarizability: 36.730324 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -4.5
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6