2-(dimethylamino)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 398685
• Molecular Formular: C14H20N6O3
• Molecular Mass: 320.347
• Monoisotopic Mass: 320.15968853
• SMILES: c1(nc(c(C(=O)NCCc2nc(no2)COC)cn1)C)N(C)C
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C14H20N6O3/c1-9-10(7-16-14(17-9)20(2)3)13(21)15-6-5-12-18-11(8-22-4)19-23-12/h7H,5-6,8H2,1-4H3,(H,15,21)
• InChIKey: PNKUPSUAOWNZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-(dimethylamino)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.09782
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.22790694
• LogD (pH = 7.4): 0.22888401
• Log P: 0.22889657
• Molar Refractivity: 85.9964 cm^3
• Polarizability: 30.855265 Å^3
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.42
• LOG S: -1.9
• Polar Surface Area: 106.27 Å^2
• Rotatable Bonds: 7