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

• ChemBase ID: 630094
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1c(c(cnc1N)CC)NCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CCc1cnc(nc1NCc1onc(n1)Cc1ccccc1)N
• InChI: InChI=1S/C16H18N6O/c1-2-12-9-19-16(17)21-15(12)18-10-14-20-13(22-23-14)8-11-6-4-3-5-7-11/h3-7,9H,2,8,10H2,1H3,(H3,17,18,19,21)
• InChIKey: JDRWYPAYHUQNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.7877872
• LogD (pH = 7.4): 2.8140595
• Log P: 2.9797328
• Molar Refractivity: 91.4202 cm^3
• Polarizability: 32.33185 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.828878
• H Acceptors: 6
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.68
• LOG S: -3.12
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2