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

• ChemBase ID: 486516
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: n1c(onc1CCNc1nc(nc(c1)C)N)C(C)C
• Canonical SMILES: Cc1cc(NCCc2noc(n2)C(C)C)nc(n1)N
• InChI: InChI=1S/C12H18N6O/c1-7(2)11-16-9(18-19-11)4-5-14-10-6-8(3)15-12(13)17-10/h6-7H,4-5H2,1-3H3,(H3,13,14,15,17)
• InChIKey: UVEVCOMNNQZEKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.04846
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.003692284
• LogD (pH = 7.4): 1.0366344
• Log P: 1.830709
• Molar Refractivity: 75.5484 cm^3
• Polarizability: 26.385675 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: 1.55
• LOG S: -2.35
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5