2-[3-(2-amino-3-cyano-6-cyclobutylpyridin-4-yl)phenoxy]acetamide

• ChemBase ID: 641959
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: c1(c(cc(nc1N)C1CCC1)c1cc(OCC(=O)N)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)OCC(=O)N)C1CCC1
• InChI: InChI=1S/C18H18N4O2/c19-9-15-14(8-16(22-18(15)21)11-3-1-4-11)12-5-2-6-13(7-12)24-10-17(20)23/h2,5-8,11H,1,3-4,10H2,(H2,20,23)(H2,21,22)
• InChIKey: CILFIQQKYAPYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-amino-3-cyano-6-cyclobutylpyridin-4-yl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-(2-amino-3-cyano-6-cyclobutylpyridin-4-yl)phenoxy]acetamide
• Synonyms: 2-[3-(2-amino-3-cyano-6-cyclobutylpyridin-4-yl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.292152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8844037
• LogD (pH = 7.4): 1.893415
• Log P: 1.893531
• Molar Refractivity: 90.7345 cm^3
• Polarizability: 35.476818 Å^3
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -4.04
• Polar Surface Area: 115.02 Å^2
• Rotatable Bonds: 5