2-amino-5-ethyl-4-(4-methanesulfonylphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 518282
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(c(nc(c(c1c1ccc(S(=O)(=O)C)cc1)CC)C(C)C)N)C#N
• Canonical SMILES: CCc1c(nc(c(c1c1ccc(cc1)S(=O)(=O)C)C#N)N)C(C)C
• InChI: InChI=1S/C18H21N3O2S/c1-5-14-16(12-6-8-13(9-7-12)24(4,22)23)15(10-19)18(20)21-17(14)11(2)3/h6-9,11H,5H2,1-4H3,(H2,20,21)
• InChIKey: YPDVTCZNCJIIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-ethyl-4-(4-methanesulfonylphenyl)-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-ethyl-6-isopropyl-4-(4-methanesulfonylphenyl)pyridine-3-carbonitrile
• Synonyms: 2-amino-5-ethyl-6-isopropyl-4-[4-(methylsulfonyl)phenyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.69307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1806066
• LogD (pH = 7.4): 3.197399
• Log P: 3.1976173
• Molar Refractivity: 97.2115 cm^3
• Polarizability: 38.383724 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: 3.33
• LOG S: -4.81
• Polar Surface Area: 96.84 Å^2
• Rotatable Bonds: 4