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

• ChemBase ID: 697254
• Molecular Formular: C16H16N6O3
• Molecular Mass: 340.33664
• Monoisotopic Mass: 340.1283884
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N6O3/c23-13(6-8-22-9-7-14(24)19-16(22)25)17-10-12-18-15(21-20-12)11-4-2-1-3-5-11/h1-5,7,9H,6,8,10H2,(H,17,23)(H,18,20,21)(H,19,24,25)
• InChIKey: PRISCBCDSNRTPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.042859
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7223664
• LogD (pH = 7.4): 0.63692254
• Log P: 0.72358274
• Molar Refractivity: 100.5811 cm^3
• Polarizability: 33.96872 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.52
• LOG S: -2.55
• Polar Surface Area: 125.53 Å^2
• Rotatable Bonds: 6