1,3-dimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 618729
• Molecular Formular: C15H21N5O4
• Molecular Mass: 335.35834
• Monoisotopic Mass: 335.15935418
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1nc(no1)CC(C)C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1cc(=O)n(c(=O)n1C)C)C)C
• InChI: InChI=1S/C15H21N5O4/c1-8(2)6-11-17-14(24-18-11)9(3)16-13(22)10-7-12(21)20(5)15(23)19(10)4/h7-9H,6H2,1-5H3,(H,16,22)
• InChIKey: GKQRIMLXROBIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.321036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0028956
• LogD (pH = 7.4): 1.002891
• Log P: 1.0028957
• Molar Refractivity: 87.2374 cm^3
• Polarizability: 32.108177 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -2.35
• Polar Surface Area: 112.02 Å^2
• Rotatable Bonds: 5