N4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 415130
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: n1c(noc1CNc1nc(nc(c1C)C)N)C1CC1
• Canonical SMILES: Nc1nc(NCc2onc(n2)C2CC2)c(c(n1)C)C
• InChI: InChI=1S/C12H16N6O/c1-6-7(2)15-12(13)17-10(6)14-5-9-16-11(18-19-9)8-3-4-8/h8H,3-5H2,1-2H3,(H3,13,14,15,17)
• InChIKey: AYPUEHPFXODELD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.10263
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.100409955
• LogD (pH = 7.4): 1.1127349
• Log P: 1.6693013
• Molar Refractivity: 74.088 cm^3
• Polarizability: 25.67313 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.03
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 4