4-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase ID: 700902
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(c(ncc1CO)C)O)C
• Canonical SMILES: OCc1cnc(c(c1CN(Cc1noc(n1)C1CCC1)C)O)C
• InChI: InChI=1S/C16H22N4O3/c1-10-15(22)13(12(9-21)6-17-10)7-20(2)8-14-18-16(23-19-14)11-4-3-5-11/h6,11,21-22H,3-5,7-9H2,1-2H3
• InChIKey: GDAKQECOGYMPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC Traditional name: 4-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• Synonyms: 4-{[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8066632
• LogD (pH = 7.4): 1.1242373
• Log P: 1.191959
• Molar Refractivity: 87.0124 cm^3
• Polarizability: 32.607567 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.64
• LOG S: -1.06
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 6