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

• ChemBase ID: 573965
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1c(c(c(nc1N)C)C)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: Nc1nc(NCc2noc(n2)Cc2ccccc2)c(c(n1)C)C
• InChI: InChI=1S/C16H18N6O/c1-10-11(2)19-16(17)21-15(10)18-9-13-20-14(23-22-13)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H3,17,18,19,21)
• InChIKey: XBNIGMQNBPZFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.325953
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9893217
• LogD (pH = 7.4): 2.2005208
• Log P: 2.7602215
• Molar Refractivity: 91.4107 cm^3
• Polarizability: 32.255997 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: 2.61
• LOG S: -3.17
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5