N4,5-dimethyl-N4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 629376
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: n1c(N(Cc2oc(nn2)c2ccccc2)C)c(cnc1N)C
• Canonical SMILES: Nc1ncc(c(n1)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C15H16N6O/c1-10-8-17-15(16)18-13(10)21(2)9-12-19-20-14(22-12)11-6-4-3-5-7-11/h3-8H,9H2,1-2H3,(H2,16,17,18)
• InChIKey: WYOSUCBAMVXVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.61787
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.69828355
• LogD (pH = 7.4): 1.7653719
• Log P: 1.9193678
• Molar Refractivity: 97.1188 cm^3
• Polarizability: 31.248161 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -1.97
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 4