6-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

• ChemBase ID: 850158
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: c1(ncnn1CC)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C15H22N6O/c1-3-21-14(16-10-17-21)9-20-6-4-5-12(8-20)13-7-15(22)19-11(2)18-13/h7,10,12H,3-6,8-9H2,1-2H3,(H,18,19,22)
• InChIKey: RKYJXIXHYHMPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672108
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.50412333
• LogD (pH = 7.4): 1.4813327
• Log P: 1.5312171
• Molar Refractivity: 96.5706 cm^3
• Polarizability: 31.819061 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.36
• LOG S: -1.4
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4