N4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 557253
• Molecular Formular: C12H18N6OS
• Molecular Mass: 294.37592
• Monoisotopic Mass: 294.12628023
• SMILES: n1c(noc1CNc1nc(nc(c1)C(C)C)N)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C12H18N6OS/c1-7(2)8-4-9(17-12(13)15-8)14-5-11-16-10(6-20-3)18-19-11/h4,7H,5-6H2,1-3H3,(H3,13,14,15,17)
• InChIKey: DUBQTZSAXSBHOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-isopropyl-N4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: 6-isopropyl-N~4~-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.98
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.89

JChem

• Molar Refractivity: 83.3292 cm^3
• Polarizability: 29.600471 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.542841
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4478563
• LogD (pH = 7.4): 1.6970742
• Log P: 2.1916535