N-{3-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}acetamide

• ChemBase ID: 775440
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: n1c(nc(nc1NCc1ccccc1)N)c1cc(NC(=O)C)ccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C18H18N6O/c1-12(25)21-15-9-5-8-14(10-15)16-22-17(19)24-18(23-16)20-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H,21,25)(H3,19,20,22,23,24)
• InChIKey: JDADLRZKIOQZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}acetamide
• Synonyms: N-{3-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.784598
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7852597
• LogD (pH = 7.4): 3.2280664
• Log P: 3.2380795
• Molar Refractivity: 112.1945 cm^3
• Polarizability: 36.510586 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.46
• LOG S: -2.88
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5