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

• ChemBase ID: 594696
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCCc1nc(no1)C1CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H21N5O3/c1-3-12-18-9(2)11(16(23)19-12)8-13(22)17-7-6-14-20-15(21-24-14)10-4-5-10/h10H,3-8H2,1-2H3,(H,17,22)(H,18,19,23)
• InChIKey: UAMFDGTVUXWNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187867
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66470504
• LogD (pH = 7.4): 0.6583776
• Log P: 0.6647895
• Molar Refractivity: 88.4168 cm^3
• Polarizability: 32.68031 Å^3
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.51
• LOG S: -2.49
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 7