N-[2-(2,4-dimethoxyphenyl)ethyl]-5-phenyl-1,2,4-triazin-3-amine

• ChemBase ID: 395729
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: n1c(nncc1c1ccccc1)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCNc1nncc(n1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-24-16-9-8-15(18(12-16)25-2)10-11-20-19-22-17(13-21-23-19)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,20,22,23)
• InChIKey: FNNUHJZTCNECBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dimethoxyphenyl)ethyl]-5-phenyl-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-[2-(2,4-dimethoxyphenyl)ethyl]-5-phenyl-1,2,4-triazin-3-amine
• Synonyms: N-[2-(2,4-dimethoxyphenyl)ethyl]-5-phenyl-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.765668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9522636
• LogD (pH = 7.4): 2.9523952
• Log P: 2.952397
• Molar Refractivity: 99.7836 cm^3
• Polarizability: 37.991627 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -4.42
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 5