5-ethyl-N4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 712054
• Molecular Formular: C13H20N6O2
• Molecular Mass: 292.3369
• Monoisotopic Mass: 292.16477391
• SMILES: n1c(c(c(nc1N)C)CC)NCc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CNc1nc(N)nc(c1CC)C
• InChI: InChI=1S/C13H20N6O2/c1-4-9-8(2)16-13(14)18-12(9)15-7-11-17-10(19-21-11)5-6-20-3/h4-7H2,1-3H3,(H3,14,15,16,18)
• InChIKey: OHTTVDGTCCLYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.006525
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.42335716
• LogD (pH = 7.4): 0.80613315
• Log P: 1.3355539
• Molar Refractivity: 82.4426 cm^3
• Polarizability: 28.948925 Å^3
• Polar Surface Area: 111.98 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: 1.37
• LOG S: -1.76
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 7