2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

• ChemBase ID: 607139
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N6O3/c1-22-15(24)11(8-18-16(22)25)7-13(23)17-9-12-19-14(21-20-12)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3,(H,17,23)(H,18,25)(H,19,20,21)
• InChIKey: WEEIWKYACCRTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.049874
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5023815
• LogD (pH = 7.4): 0.41848445
• Log P: 0.50357807
• Molar Refractivity: 100.4206 cm^3
• Polarizability: 33.96872 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.75
• LOG S: -2.32
• Polar Surface Area: 125.53 Å^2
• Rotatable Bonds: 5