6-(4-fluoro-2-methoxyphenyl)-N2-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 692497
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c1(nc(nc(n1)N)Nc1ccc(cc1)C)c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1nc(N)nc(n1)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H16FN5O/c1-10-3-6-12(7-4-10)20-17-22-15(21-16(19)23-17)13-8-5-11(18)9-14(13)24-2/h3-9H,1-2H3,(H3,19,20,21,22,23)
• InChIKey: QPXATRAGETVSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.187565
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.352658
• LogD (pH = 7.4): 4.375334
• Log P: 4.3756313
• Molar Refractivity: 102.7321 cm^3
• Polarizability: 33.738647 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.04
• LOG S: -5.02
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4