N4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 410214
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c(onc1CNc1nc(ncc1CC)N)C1CCC1
• Canonical SMILES: CCc1cnc(nc1NCc1noc(n1)C1CCC1)N
• InChI: InChI=1S/C13H18N6O/c1-2-8-6-16-13(14)18-11(8)15-7-10-17-12(20-19-10)9-4-3-5-9/h6,9H,2-5,7H2,1H3,(H3,14,15,16,18)
• InChIKey: MWTBMXSFJNLXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.050901
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1154882
• LogD (pH = 7.4): 2.1419804
• Log P: 2.3090518
• Molar Refractivity: 78.6985 cm^3
• Polarizability: 27.576302 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.83
• LOG S: -2.5
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5