2-{[(5-hydroxypentyl)amino]methyl}-6,8-dimethylquinolin-4-ol

• ChemBase ID: 427848
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: c12c(nc(cc1O)CNCCCCCO)c(cc(c2)C)C
• Canonical SMILES: OCCCCCNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H24N2O2/c1-12-8-13(2)17-15(9-12)16(21)10-14(19-17)11-18-6-4-3-5-7-20/h8-10,18,20H,3-7,11H2,1-2H3,(H,19,21)
• InChIKey: VOECHCOANIEUTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-hydroxypentyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-{[(5-hydroxypentyl)amino]methyl}-6,8-dimethylquinolin-4-ol
• Synonyms: 2-{[(5-hydroxypentyl)amino]methyl}-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.632648
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.015940106
• LogD (pH = 7.4): 1.6809865
• Log P: 2.8257878
• Molar Refractivity: 85.1717 cm^3
• Polarizability: 34.29374 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.79
• LOG S: -2.68
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 7