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

• ChemBase ID: 728791
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: n1c(c2c(F)cccc2)cnnc1NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNc2nncc(n2)c2ccccc2F)cccc1OC
• InChI: InChI=1S/C19H19FN4O2/c1-25-17-9-5-6-13(18(17)26-2)10-11-21-19-23-16(12-22-24-19)14-7-3-4-8-15(14)20/h3-9,12H,10-11H2,1-2H3,(H,21,23,24)
• InChIKey: HQTDMLZVGSAQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7132015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0950732
• LogD (pH = 7.4): 3.0950985
• Log P: 3.095099
• Molar Refractivity: 100.0 cm^3
• Polarizability: 37.645008 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: 3.83
• LOG S: -4.72
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 5