2-{[(3-hydroxypropyl)amino]methyl}-5,8-dimethylquinolin-4-ol

• ChemBase ID: 360751
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: c12c(c(cc(n1)CNCCCO)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCCO)cc2O)C
• InChI: InChI=1S/C15H20N2O2/c1-10-4-5-11(2)15-14(10)13(19)8-12(17-15)9-16-6-3-7-18/h4-5,8,16,18H,3,6-7,9H2,1-2H3,(H,17,19)
• InChIKey: ROWKABQLSSGOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-hydroxypropyl)amino]methyl}-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-{[(3-hydroxypropyl)amino]methyl}-5,8-dimethylquinolin-4-ol
• Synonyms: 2-{[(3-hydroxypropyl)amino]methyl}-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.403199
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.57582164
• LogD (pH = 7.4): 1.1496781
• Log P: 1.8638564
• Molar Refractivity: 75.9261 cm^3
• Polarizability: 30.60229 Å^3
• Polar Surface Area: 65.38 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: 2.26
• LOG S: -2.02
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5