5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 631443
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: c1(nc(on1)CNc1nc(c2c(O)cccc2)nc(c1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C16H16N6O3/c1-9-7-12(18-8-13-21-15(22-25-13)16(24)17-2)20-14(19-9)10-5-3-4-6-11(10)23/h3-7,23H,8H2,1-2H3,(H,17,24)(H,18,19,20)
• InChIKey: AOAKLQRSQRJNQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-({[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3518224
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.6003993
• LogD (pH = 7.4): 1.5638175
• Log P: 1.7625192
• Molar Refractivity: 103.4048 cm^3
• Polarizability: 33.620148 Å^3
• Polar Surface Area: 126.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.11
• LOG S: -1.97
• Polar Surface Area: 126.06 Å^2
• Rotatable Bonds: 5