2-({[(2S)-1-hydroxybutan-2-yl]amino}methyl)-6,8-dimethylquinolin-4-ol

• ChemBase ID: 668990
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c12c(nc(cc1O)CN[C@H](CO)CC)c(cc(c2)C)C
• Canonical SMILES: CC[C@H](NCc1cc(O)c2c(n1)c(C)cc(c2)C)CO
• InChI: InChI=1S/C16H22N2O2/c1-4-12(9-19)17-8-13-7-15(20)14-6-10(2)5-11(3)16(14)18-13/h5-7,12,17,19H,4,8-9H2,1-3H3,(H,18,20)/t12-/m0/s1
• InChIKey: DHYAWRNSCYGFFT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2S)-1-hydroxybutan-2-yl]amino}methyl)-6,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-({[(2S)-1-hydroxybutan-2-yl]amino}methyl)-6,8-dimethylquinolin-4-ol
• Synonyms: 2-({[(1S)-1-(hydroxymethyl)propyl]amino}methyl)-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.569455
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2954615
• LogD (pH = 7.4): 2.0238776
• Log P: 2.742994
• Molar Refractivity: 80.0035 cm^3
• Polarizability: 32.447838 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: 3.15
• LOG S: -2.88
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5