[5-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)furan-2-yl]methanol

• ChemBase ID: 588804
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: c1(oc(cc1)CO)CN(C(Cc1ncccc1C)C)C
• Canonical SMILES: OCc1ccc(o1)CN(C(Cc1ncccc1C)C)C
• InChI: InChI=1S/C16H22N2O2/c1-12-5-4-8-17-16(12)9-13(2)18(3)10-14-6-7-15(11-19)20-14/h4-8,13,19H,9-11H2,1-3H3
• InChIKey: NCAUHPLWAQDLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-({methyl[1-(3-methylpyridin-2-yl)propan-2-yl]amino}methyl)furan-2-yl]methanol
• Synonyms: [5-({methyl[1-methyl-2-(3-methylpyridin-2-yl)ethyl]amino}methyl)-2-furyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726014
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0539159
• LogD (pH = 7.4): 0.7079685
• Log P: 1.8828223
• Molar Refractivity: 79.7779 cm^3
• Polarizability: 30.761269 Å^3
• Polar Surface Area: 49.5 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: 1.47
• LOG S: -0.15
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 6