5-(2,6-dimethoxyphenyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 458581
• Molecular Formular: C25H24N4O3
• Molecular Mass: 428.48306
• Monoisotopic Mass: 428.18484065
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N(Cc1ccc(cc1)Oc1ccccc1)C)OC
• InChI: InChI=1S/C25H24N4O3/c1-29(17-18-12-14-20(15-13-18)32-19-8-5-4-6-9-19)25-27-21(16-26-28-25)24-22(30-2)10-7-11-23(24)31-3/h4-16H,17H2,1-3H3
• InChIKey: UROQFTMBVDPQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2,6-dimethoxyphenyl)-N-methyl-N-(4-phenoxybenzyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.7992744
• LogD (pH = 7.4): 4.7992887
• Log P: 4.7992887
• Molar Refractivity: 125.5042 cm^3
• Polarizability: 48.407696 Å^3
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.8
• LOG S: -5.31
• Polar Surface Area: 69.6 Å^2
• Rotatable Bonds: 6