4-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide

• ChemBase ID: 506556
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: S(=O)(=O)(c1ccc(n2c(c3cnc(nc3)C3CCCCC3)ncc2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)n1ccnc1c1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H21N5O2S/c20-27(25,26)17-8-6-16(7-9-17)24-11-10-21-19(24)15-12-22-18(23-13-15)14-4-2-1-3-5-14/h6-14H,1-5H2,(H2,20,25,26)
• InChIKey: ISTOLSMTPYPHBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-(2-cyclohexylpyrimidin-5-yl)imidazol-1-yl]benzenesulfonamide
• Synonyms: 4-[2-(2-cyclohexylpyrimidin-5-yl)-1H-imidazol-1-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.796732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7390776
• LogD (pH = 7.4): 2.9790938
• Log P: 2.983595
• Molar Refractivity: 123.7568 cm^3
• Polarizability: 41.413353 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -4.44
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 4