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

• ChemBase ID: 526047
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: n1c(nc(nc1NCc1ccccc1)N)c1cc(C(=O)C)ccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C18H17N5O/c1-12(24)14-8-5-9-15(10-14)16-21-17(19)23-18(22-16)20-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)
• InChIKey: IWXYMXJWNRJHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.132005
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9287899
• LogD (pH = 7.4): 3.3694055
• Log P: 3.3793788
• Molar Refractivity: 107.7343 cm^3
• Polarizability: 35.369247 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.21
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5