N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 575939
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-11-9-15(23)21-17(20-11)19-8-7-18-16(24)13-10-14(25-22-13)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,18,24)(H2,19,20,21,23)
• InChIKey: ONWQYMORFVTGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-5-phenyl-1,2-oxazole-3-carboxamide
• Synonyms: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-5-phenyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101867
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8631319
• LogD (pH = 7.4): 0.8799523
• Log P: 0.8878787
• Molar Refractivity: 92.89 cm^3
• Polarizability: 35.119095 Å^3
• Polar Surface Area: 108.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.21
• LOG S: -3.16
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 6