2-amino-4-benzyl-6-(4-methanesulfonylphenyl)pyridine-3-carbonitrile

• ChemBase ID: 351149
• Molecular Formular: C20H17N3O2S
• Molecular Mass: 363.43288
• Monoisotopic Mass: 363.1041478
• SMILES: S(=O)(=O)(c1ccc(c2nc(c(c(c2)Cc2ccccc2)C#N)N)cc1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1Cc1ccccc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H17N3O2S/c1-26(24,25)17-9-7-15(8-10-17)19-12-16(18(13-21)20(22)23-19)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,22,23)
• InChIKey: IJJBBJDPJANFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-benzyl-6-(4-methanesulfonylphenyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-benzyl-6-(4-methanesulfonylphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-4-benzyl-6-[4-(methylsulfonyl)phenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.30299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3413472
• LogD (pH = 7.4): 3.3423665
• Log P: 3.3423793
• Molar Refractivity: 103.1416 cm^3
• Polarizability: 40.698547 Å^3
• Polar Surface Area: 96.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.75
• Polar Surface Area: 96.84 Å^2
• Rotatable Bonds: 4