1,3-dimethyl-6-[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 674878
• Molecular Formular: C15H13F3N6O2
• Molecular Mass: 366.2979296
• Monoisotopic Mass: 366.10520835
• SMILES: c1(c2n(c(=O)n(c(=O)c2)C)C)nc(nn1CC(F)(F)F)c1ccncc1
• Canonical SMILES: O=c1cc(n(c(=O)n1C)C)c1nc(nn1CC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C15H13F3N6O2/c1-22-10(7-11(25)23(2)14(22)26)13-20-12(9-3-5-19-6-4-9)21-24(13)8-15(16,17)18/h3-7H,8H2,1-2H3
• InChIKey: BCQBGZWKMRWGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-6-[3-(pyridin-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1,3-dimethyl-6-[5-(pyridin-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyrimidine-2,4-dione
• Synonyms: 1,3-dimethyl-6-[3-pyridin-4-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0249294
• LogD (pH = 7.4): 1.0260284
• Log P: 1.0260423
• Molar Refractivity: 107.7048 cm^3
• Polarizability: 31.272062 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.9
• Polar Surface Area: 87.6 Å^2
• Rotatable Bonds: 4