5-{[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 515993
• Molecular Formular: C16H16FN5O
• Molecular Mass: 313.3295432
• Monoisotopic Mass: 313.13388838
• SMILES: c1(c(=O)[nH]c(nc1C)C)Cc1n(nc(n1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1Cc1c(C)nc([nH]c1=O)C)C
• InChI: InChI=1S/C16H16FN5O/c1-9-14(16(23)20-10(2)18-9)8-15-19-11(3)21-22(15)13-6-4-12(17)5-7-13/h4-7H,8H2,1-3H3,(H,18,20,23)
• InChIKey: GUQHGZLIKSWXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-{[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-2,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.97005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8198885
• LogD (pH = 7.4): 1.8095266
• Log P: 1.8200549
• Molar Refractivity: 86.0239 cm^3
• Polarizability: 31.819323 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -2.75
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3