N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase ID: 454767
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: n1c(C(=O)NCC2ON=C(C2)CC)cc(nc1C)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C13H18N4O2/c1-4-10-6-11(19-17-10)7-14-13(18)12-5-8(2)15-9(3)16-12/h5,11H,4,6-7H2,1-3H3,(H,14,18)
• InChIKey: NUPJRZSWCIPIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide
• Synonyms: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-2,6-dimethylpyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3654746
• LogD (pH = 7.4): 1.3696884
• Log P: 1.3697425
• Molar Refractivity: 70.5085 cm^3
• Polarizability: 26.691074 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -2.37
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 4