N4-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylpyrimidine-4,6-diamine

• ChemBase ID: 447522
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c(onc1CCNc1nc(nc(c1)N)C)C1CCC1
• Canonical SMILES: Nc1cc(NCCc2noc(n2)C2CCC2)nc(n1)C
• InChI: InChI=1S/C13H18N6O/c1-8-16-10(14)7-12(17-8)15-6-5-11-18-13(20-19-11)9-3-2-4-9/h7,9H,2-6H2,1H3,(H3,14,15,16,17)
• InChIKey: MNDSFULHOBAWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.19781949
• LogD (pH = 7.4): 1.0663834
• Log P: 2.1391995
• Molar Refractivity: 78.7476 cm^3
• Polarizability: 27.499325 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: 0.19
• LOG S: -2.02
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5