3-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 693122
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(nc(c2)CC)C)CCC1)c1ccccc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-3-16-12-18(22-14(2)21-16)25-11-7-8-15(13-25)19-23-24-20(27)26(19)17-9-5-4-6-10-17/h4-6,9-10,12,15H,3,7-8,11,13H2,1-2H3,(H,24,27)
• InChIKey: AWTZJFQCCGUXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(6-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(6-ethyl-2-methyl-4-pyrimidinyl)-3-piperidinyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2937503
• LogD (pH = 7.4): 4.5395365
• Log P: 4.6480565
• Molar Refractivity: 104.7313 cm^3
• Polarizability: 39.131077 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -3.19
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4