4-(5-aminopyrazin-2-yl)-N-tert-butylbenzene-1-sulfonamide

• ChemBase ID: 410517
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: S(=O)(=O)(NC(C)(C)C)c1ccc(c2ncc(nc2)N)cc1
• Canonical SMILES: Nc1cnc(cn1)c1ccc(cc1)S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C14H18N4O2S/c1-14(2,3)18-21(19,20)11-6-4-10(5-7-11)12-8-17-13(15)9-16-12/h4-9,18H,1-3H3,(H2,15,17)
• InChIKey: DORJXIPAZFPOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-aminopyrazin-2-yl)-N-tert-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(5-aminopyrazin-2-yl)-N-tert-butylbenzenesulfonamide
• Synonyms: 4-(5-aminopyrazin-2-yl)-N-(tert-butyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0106945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2200443
• LogD (pH = 7.4): 1.2192315
• Log P: 1.2201747
• Molar Refractivity: 82.3825 cm^3
• Polarizability: 33.259357 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.31
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3