5-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridin-3-amine

• ChemBase ID: 718402
• Molecular Formular: C15H17FN2O
• Molecular Mass: 260.3066832
• Monoisotopic Mass: 260.13249139
• SMILES: c1(c2cc(N)cnc2)cc(cc(c1)F)OCC(C)C
• Canonical SMILES: CC(COc1cc(F)cc(c1)c1cncc(c1)N)C
• InChI: InChI=1S/C15H17FN2O/c1-10(2)9-19-15-5-11(3-13(16)6-15)12-4-14(17)8-18-7-12/h3-8,10H,9,17H2,1-2H3
• InChIKey: ZWQQAHGWTOSOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridin-3-amine
• IUPAC Traditional name: 5-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridin-3-amine
• Synonyms: 5-(3-fluoro-5-isobutoxyphenyl)pyridin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6213937
• LogD (pH = 7.4): 2.8001957
• Log P: 2.8032067
• Molar Refractivity: 74.1615 cm^3
• Polarizability: 29.210377 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -3.58
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4