1-[3-(6-aminopyridin-2-yl)phenyl]propan-1-one

• ChemBase ID: 534666
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: n1c(c2cc(C(=O)CC)ccc2)cccc1N
• Canonical SMILES: CCC(=O)c1cccc(c1)c1cccc(n1)N
• InChI: InChI=1S/C14H14N2O/c1-2-13(17)11-6-3-5-10(9-11)12-7-4-8-14(15)16-12/h3-9H,2H2,1H3,(H2,15,16)
• InChIKey: ZLAUGYBCEGOPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(6-aminopyridin-2-yl)phenyl]propan-1-one
• IUPAC Traditional name: 1-[3-(6-aminopyridin-2-yl)phenyl]propan-1-one
• Synonyms: 1-[3-(6-aminopyridin-2-yl)phenyl]propan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.56388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.093058
• LogD (pH = 7.4): 2.7887018
• Log P: 2.812364
• Molar Refractivity: 68.7089 cm^3
• Polarizability: 27.142881 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.48
• LOG S: -2.97
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3