2-amino-4-[2-(2-hydroxyethoxy)phenyl]-5-methyl-6-phenylpyridine-3-carbonitrile

• ChemBase ID: 860851
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(c(c(nc(c1C)c1ccccc1)N)C#N)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1c(C#N)c(N)nc(c1C)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-14-19(16-9-5-6-10-18(16)26-12-11-25)17(13-22)21(23)24-20(14)15-7-3-2-4-8-15/h2-10,25H,11-12H2,1H3,(H2,23,24)
• InChIKey: BXDOTVCHQISEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-5-methyl-6-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-5-methyl-6-phenylpyridine-3-carbonitrile
• Synonyms: 2-amino-4-[2-(2-hydroxyethoxy)phenyl]-5-methyl-6-phenylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7218666
• LogD (pH = 7.4): 3.723134
• Log P: 3.7231503
• Molar Refractivity: 102.3337 cm^3
• Polarizability: 41.119602 Å^3
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.77
• LOG S: -5.2
• Polar Surface Area: 92.16 Å^2
• Rotatable Bonds: 5