2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase ID: 561409
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(CCc1ncon1)C
• Canonical SMILES: O=C(N(CCc1nocn1)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C13H17N5O3/c1-8-10(13(20)16-9(2)15-8)6-12(19)18(3)5-4-11-14-7-21-17-11/h7H,4-6H2,1-3H3,(H,15,16,20)
• InChIKey: PYWOKOQDYAGDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.21718
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.70173675
• LogD (pH = 7.4): -0.7076538
• Log P: -0.701657
• Molar Refractivity: 76.8467 cm^3
• Polarizability: 27.988045 Å^3
• Polar Surface Area: 100.69 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: -0.97
• LOG S: -1.81
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 5