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

• ChemBase ID: 319570
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-4-15-20-12(2)14(19(26)21-15)10-17(25)24(3)11-16-22-18(23-27-16)13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,20,21,26)
• InChIKey: DGZINHZGLWKHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.187852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8376497
• LogD (pH = 7.4): 1.8313262
• Log P: 1.8377385
• Molar Refractivity: 112.0016 cm^3
• Polarizability: 38.16694 Å^3
• Polar Surface Area: 100.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -3.78
• Polar Surface Area: 104.98 Å^2
• Rotatable Bonds: 6