4-(6-methoxypyridin-2-yl)-2-{[methyl(propan-2-yl)amino]methyl}phenol

• ChemBase ID: 539807
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(CN(C(C)C)C)cc(c2nc(OC)ccc2)ccc1O
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN(C(C)C)C)O
• InChI: InChI=1S/C17H22N2O2/c1-12(2)19(3)11-14-10-13(8-9-16(14)20)15-6-5-7-17(18-15)21-4/h5-10,12,20H,11H2,1-4H3
• InChIKey: BVYLWQNCYUYJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxypyridin-2-yl)-2-{[methyl(propan-2-yl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[isopropyl(methyl)amino]methyl}-4-(6-methoxypyridin-2-yl)phenol
• Synonyms: 2-{[isopropyl(methyl)amino]methyl}-4-(6-methoxy-2-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.396483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5831594
• LogD (pH = 7.4): 2.0006795
• Log P: 2.277092
• Molar Refractivity: 85.133 cm^3
• Polarizability: 34.274265 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -2.75
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3