N-(3-ethoxypropyl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase ID: 830169
• Molecular Formular: C14H17FN4O
• Molecular Mass: 276.3093832
• Monoisotopic Mass: 276.1386394
• SMILES: n1c(c2c(F)cccc2)cnnc1NCCCOCC
• Canonical SMILES: CCOCCCNc1nncc(n1)c1ccccc1F
• InChI: InChI=1S/C14H17FN4O/c1-2-20-9-5-8-16-14-18-13(10-17-19-14)11-6-3-4-7-12(11)15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,18,19)
• InChIKey: BBIINIZLICFLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxypropyl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-(3-ethoxypropyl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
• Synonyms: N-(3-ethoxypropyl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7670734
• LogD (pH = 7.4): 1.7670989
• Log P: 1.7670995
• Molar Refractivity: 78.3635 cm^3
• Polarizability: 29.308937 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -3.75
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 5