5-(2-fluorophenyl)-N-[3-(morpholin-4-yl)propyl]-1,2,4-triazin-3-amine

• ChemBase ID: 332119
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: n1c(c2c(F)cccc2)cnnc1NCCCN1CCOCC1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCCCN1CCOCC1
• InChI: InChI=1S/C16H20FN5O/c17-14-5-2-1-4-13(14)15-12-19-21-16(20-15)18-6-3-7-22-8-10-23-11-9-22/h1-2,4-5,12H,3,6-11H2,(H,18,20,21)
• InChIKey: NITKIQVUCPMRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-N-[3-(morpholin-4-yl)propyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(2-fluorophenyl)-N-[3-(morpholin-4-yl)propyl]-1,2,4-triazin-3-amine
• Synonyms: 5-(2-fluorophenyl)-N-[3-(4-morpholinyl)propyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809762
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10123702
• LogD (pH = 7.4): 1.1512916
• Log P: 1.2574111
• Molar Refractivity: 89.665 cm^3
• Polarizability: 33.790768 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.57
• LOG S: -2.28
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6