4-(2-amino-3-cyano-6-cyclobutylpyridin-4-yl)-N-methylbenzene-1-sulfonamide

• ChemBase ID: 786774
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: S(=O)(=O)(c1ccc(c2c(c(nc(c2)C2CCC2)N)C#N)cc1)NC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)S(=O)(=O)NC)C1CCC1
• InChI: InChI=1S/C17H18N4O2S/c1-20-24(22,23)13-7-5-11(6-8-13)14-9-16(12-3-2-4-12)21-17(19)15(14)10-18/h5-9,12,20H,2-4H2,1H3,(H2,19,21)
• InChIKey: LRRKLUGKHKLLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-3-cyano-6-cyclobutylpyridin-4-yl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-amino-3-cyano-6-cyclobutylpyridin-4-yl)-N-methylbenzenesulfonamide
• Synonyms: 4-(2-amino-3-cyano-6-cyclobutylpyridin-4-yl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.87
• LOG S: -4.41
• Polar Surface Area: 108.87 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 2.2030432
• LogD (pH = 7.4): 2.209024
• Log P: 2.2098684
• Molar Refractivity: 93.4191 cm^3
• Polarizability: 37.0227 Å^3
• Polar Surface Area: 108.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.105073
• H Acceptors: 5
• H Donor: 2