2-amino-5-ethyl-4-[5-(hydroxymethyl)furan-2-yl]-6-phenylpyridine-3-carbonitrile

• ChemBase ID: 424254
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c1(c2c(c(nc(c2CC)c2ccccc2)N)C#N)oc(cc1)CO
• Canonical SMILES: CCc1c(nc(c(c1c1ccc(o1)CO)C#N)N)c1ccccc1
• InChI: InChI=1S/C19H17N3O2/c1-2-14-17(16-9-8-13(11-23)24-16)15(10-20)19(21)22-18(14)12-6-4-3-5-7-12/h3-9,23H,2,11H2,1H3,(H2,21,22)
• InChIKey: MITBYXZXAPGDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-ethyl-4-[5-(hydroxymethyl)furan-2-yl]-6-phenylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-ethyl-4-[5-(hydroxymethyl)furan-2-yl]-6-phenylpyridine-3-carbonitrile
• Synonyms: 2-amino-5-ethyl-4-[5-(hydroxymethyl)-2-furyl]-6-phenylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.22823
• LogD (pH = 7.4): 3.228388
• Log P: 3.2283902
• Molar Refractivity: 93.2635 cm^3
• Polarizability: 37.278366 Å^3
• Polar Surface Area: 96.07 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: 3.74
• LOG S: -4.99
• Polar Surface Area: 96.07 Å^2
• Rotatable Bonds: 4