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

• ChemBase ID: 718448
• Molecular Formular: C15H14N6O3
• Molecular Mass: 326.31006
• Monoisotopic Mass: 326.11273834
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H14N6O3/c1-21-8-10(14(23)18-15(21)24)13(22)16-7-11-17-12(20-19-11)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,16,22)(H,17,19,20)(H,18,23,24)
• InChIKey: NUUYZTKPXBKGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 1-methyl-2,4-dioxo-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-3H-pyrimidine-5-carboxamide
• Synonyms: 1-methyl-2,4-dioxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.001998
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5394623
• LogD (pH = 7.4): 0.44464654
• Log P: 0.54080033
• Molar Refractivity: 95.8714 cm^3
• Polarizability: 32.137638 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.58
• LOG S: -2.39
• Polar Surface Area: 125.53 Å^2
• Rotatable Bonds: 4