4-{4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}benzonitrile

• ChemBase ID: 565025
• Molecular Formular: C17H14N6
• Molecular Mass: 302.33326
• Monoisotopic Mass: 302.12799448
• SMILES: n1c(nc(nc1c1ccc(C#N)cc1)N)Nc1ccc(cc1)C
• Canonical SMILES: N#Cc1ccc(cc1)c1nc(N)nc(n1)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H14N6/c1-11-2-8-14(9-3-11)20-17-22-15(21-16(19)23-17)13-6-4-12(10-18)5-7-13/h2-9H,1H3,(H3,19,20,21,22,23)
• InChIKey: XOVPGXWSARMLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}benzonitrile
• IUPAC Traditional name: 4-{4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}benzonitrile
• Synonyms: 4-{4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}benzonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 3.79
• LOG S: -4.91
• Polar Surface Area: 100.51 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.231788
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.1912236
• LogD (pH = 7.4): 4.2771416
• Log P: 4.278358
• Molar Refractivity: 101.7741 cm^3
• Polarizability: 33.38866 Å^3
• Polar Surface Area: 100.51 Å^2
• Rotatable Bonds: 3