2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]-2-methoxyphenoxy}acetamide

• ChemBase ID: 364183
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1cc(c(OCC(=O)N)cc1)OC)C#N)N
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)c1c(C#N)c(N)nc(c1C)C1CC1(C)C
• InChI: InChI=1S/C21H24N4O3/c1-11-18(12-5-6-15(16(7-12)27-4)28-10-17(23)26)13(9-22)20(24)25-19(11)14-8-21(14,2)3/h5-7,14H,8,10H2,1-4H3,(H2,23,26)(H2,24,25)
• InChIKey: QKMHOBLRDWYIEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]-2-methoxyphenoxy}acetamide
• IUPAC Traditional name: 2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]-2-methoxyphenoxy}acetamide
• Synonyms: 2-{4-[2-amino-3-cyano-6-(2,2-dimethylcyclopropyl)-5-methylpyridin-4-yl]-2-methoxyphenoxy}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.224322
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.370374
• LogD (pH = 7.4): 2.3915024
• Log P: 2.3917787
• Molar Refractivity: 106.6616 cm^3
• Polarizability: 41.59879 Å^3
• Polar Surface Area: 124.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.26
• LOG S: -5.02
• Polar Surface Area: 124.25 Å^2
• Rotatable Bonds: 6