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

• ChemBase ID: 759112
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C19H24N6O2/c1-12-6-7-16(24(12)3)19-23-22-18(27-19)11-25-8-4-5-14(10-25)15-9-17(26)21-13(2)20-15/h6-7,9,14H,4-5,8,10-11H2,1-3H3,(H,20,21,26)
• InChIKey: IHOASXIMXDMVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672184
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.17220186
• LogD (pH = 7.4): 1.632855
• Log P: 1.826171
• Molar Refractivity: 114.4544 cm^3
• Polarizability: 38.905025 Å^3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.66
• LOG S: -2.3
• Polar Surface Area: 93.1 Å^2
• Rotatable Bonds: 4