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

• ChemBase ID: 723322
• Molecular Formular: C16H20FN5O
• Molecular Mass: 317.3613032
• Monoisotopic Mass: 317.16518851
• SMILES: n1c(nncc1c1cc(F)ccc1)NCCCN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCCCN1CCOCC1
• InChI: InChI=1S/C16H20FN5O/c17-14-4-1-3-13(11-14)15-12-19-21-16(20-15)18-5-2-6-22-7-9-23-10-8-22/h1,3-4,11-12H,2,5-10H2,(H,18,20,21)
• InChIKey: FNFZMVUHCGLKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85723
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10317841
• LogD (pH = 7.4): 1.1508576
• Log P: 1.2574111
• Molar Refractivity: 89.665 cm^3
• Polarizability: 33.785465 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: -2.43
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 6