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

• ChemBase ID: 604151
• Molecular Formular: C20H21FN4O3
• Molecular Mass: 384.4041432
• Monoisotopic Mass: 384.15976877
• SMILES: n1c(nncc1c1cc(c(cc1)OC)F)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CCNc1nncc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H21FN4O3/c1-26-15-6-4-13(19(11-15)28-3)8-9-22-20-24-17(12-23-25-20)14-5-7-18(27-2)16(21)10-14/h4-7,10-12H,8-9H2,1-3H3,(H,22,24,25)
• InChIKey: PWMDZQUHWNCYEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.763847
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.9372969
• LogD (pH = 7.4): 2.937426
• Log P: 2.9374278
• Molar Refractivity: 106.4632 cm^3
• Polarizability: 40.164364 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.09
• LOG S: -4.63
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 5