2-amino-6-(2,2-dimethyloxan-4-yl)-4-[2-(2-hydroxyethoxy)phenyl]-5-methylpyridine-3-carbonitrile

• ChemBase ID: 353305
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(c(c(nc(c1C)C1CC(OCC1)(C)C)N)C#N)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1c(C#N)c(N)nc(c1C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C22H27N3O3/c1-14-19(16-6-4-5-7-18(16)27-11-9-26)17(13-23)21(24)25-20(14)15-8-10-28-22(2,3)12-15/h4-7,15,26H,8-12H2,1-3H3,(H2,24,25)
• InChIKey: GZGYWJYPVXOJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-[2-(2-hydroxyethoxy)phenyl]-5-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-6-(2,2-dimethyloxan-4-yl)-4-[2-(2-hydroxyethoxy)phenyl]-5-methylpyridine-3-carbonitrile
• Synonyms: 2-amino-6-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-[2-(2-hydroxyethoxy)phenyl]-5-methylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102132
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9312365
• LogD (pH = 7.4): 2.939496
• Log P: 2.9396024
• Molar Refractivity: 109.9687 cm^3
• Polarizability: 42.874268 Å^3
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.23
• LOG S: -5.0
• Polar Surface Area: 101.39 Å^2
• Rotatable Bonds: 5