3-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenol

• ChemBase ID: 865094
• Molecular Formular: C16H15N5O
• Molecular Mass: 293.3232
• Monoisotopic Mass: 293.12766013
• SMILES: n1c(nc(nc1NCc1ccccc1)N)c1cc(O)ccc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cccc(c1)O
• InChI: InChI=1S/C16H15N5O/c17-15-19-14(12-7-4-8-13(22)9-12)20-16(21-15)18-10-11-5-2-1-3-6-11/h1-9,22H,10H2,(H3,17,18,19,20,21)
• InChIKey: WXCTYAVVAURBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenol
• IUPAC Traditional name: 3-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenol
• Synonyms: 3-[4-amino-6-(benzylamino)-1,3,5-triazin-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.387907
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.194448
• LogD (pH = 7.4): 3.614661
• Log P: 3.6285164
• Molar Refractivity: 99.3124 cm^3
• Polarizability: 32.236847 Å^3
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.9
• LOG S: -2.38
• Polar Surface Area: 96.95 Å^2
• Rotatable Bonds: 4