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

• ChemBase ID: 570652
• Molecular Formular: C20H17N3O3S
• Molecular Mass: 379.43228
• Monoisotopic Mass: 379.09906242
• SMILES: c1(c(nc(cc1c1ccc(S(=O)(=O)C)cc1)c1cc(OC)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)S(=O)(=O)C)c1cccc(c1)OC
• InChI: InChI=1S/C20H17N3O3S/c1-26-15-5-3-4-14(10-15)19-11-17(18(12-21)20(22)23-19)13-6-8-16(9-7-13)27(2,24)25/h3-11H,1-2H3,(H2,22,23)
• InChIKey: SDJNRJWPLAVBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.56
• LOG S: -4.42
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 2.7394054
• LogD (pH = 7.4): 2.7401302
• Log P: 2.7401395
• Molar Refractivity: 105.0038 cm^3
• Polarizability: 42.815765 Å^3
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.129068
• H Acceptors: 6
• H Donor: 1