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

• ChemBase ID: 705472
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: c1(nc(nc(c1C)C)N)NC(c1oc(nn1)C(C)C)C
• Canonical SMILES: Nc1nc(NC(c2nnc(o2)C(C)C)C)c(c(n1)C)C
• InChI: InChI=1S/C13H20N6O/c1-6(2)11-18-19-12(20-11)9(5)15-10-7(3)8(4)16-13(14)17-10/h6,9H,1-5H3,(H3,14,15,16,17)
• InChIKey: PEMQJSAVIODPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.622808
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46158943
• LogD (pH = 7.4): 0.78395057
• Log P: 1.3260531
• Molar Refractivity: 80.5099 cm^3
• Polarizability: 28.216413 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: 2.06
• LOG S: -1.92
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 4