5-(2-fluorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazin-3-amine

• ChemBase ID: 468739
• Molecular Formular: C19H19FN4O3
• Molecular Mass: 370.3775632
• Monoisotopic Mass: 370.14411871
• SMILES: n1c(nncc1c1c(F)cccc1)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNc2nncc(n2)c2ccccc2F)cc(c1OC)OC
• InChI: InChI=1S/C19H19FN4O3/c1-25-16-8-12(9-17(26-2)18(16)27-3)10-21-19-23-15(11-22-24-19)13-6-4-5-7-14(13)20/h4-9,11H,10H2,1-3H3,(H,21,23,24)
• InChIKey: DEDMVLVRLXYDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2-fluorophenyl)-N-(3,4,5-trimethoxybenzyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 38.409637 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.799297
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.6487436
• LogD (pH = 7.4): 2.6487646
• Log P: 2.6487665
• Molar Refractivity: 101.7082 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 2.83
• LOG S: -4.52