N,1,3-trimethyl-2,6-dioxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 751691
• Molecular Formular: C14H19N5O4
• Molecular Mass: 321.33176
• Monoisotopic Mass: 321.14370411
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CC(c1onc(n1)CN(C(=O)c1cc(=O)n(c(=O)n1C)C)C)C
• InChI: InChI=1S/C14H19N5O4/c1-8(2)12-15-10(16-23-12)7-17(3)13(21)9-6-11(20)19(5)14(22)18(9)4/h6,8H,7H2,1-5H3
• InChIKey: MBYZAHNSYKNISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1,3-trimethyl-2,6-dioxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5224782
• LogD (pH = 7.4): 0.52247834
• Log P: 0.52247834
• Molar Refractivity: 83.0651 cm^3
• Polarizability: 30.287554 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.05
• LOG S: -2.9
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 4