N2-benzyl-6-(2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 445342
• Molecular Formular: C16H13F2N5
• Molecular Mass: 313.3047264
• Monoisotopic Mass: 313.11390188
• SMILES: c1(nc(nc(n1)N)NCc1ccccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cc(F)ccc1F
• InChI: InChI=1S/C16H13F2N5/c17-11-6-7-13(18)12(8-11)14-21-15(19)23-16(22-14)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H3,19,20,21,22,23)
• InChIKey: UETSNEXQXWBSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-6-(2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-benzyl-6-(2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-benzyl-6-(2,5-difluorophenyl)-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076085
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1284227
• LogD (pH = 7.4): 4.2009
• Log P: 4.201908
• Molar Refractivity: 97.7643 cm^3
• Polarizability: 30.987522 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.61
• LOG S: -4.57
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4