N-(pyrazin-2-yl)-2-{[2-(4-sulfamoylphenyl)ethyl]amino}acetamide

• ChemBase ID: 683013
• Molecular Formular: C14H17N5O3S
• Molecular Mass: 335.38148
• Monoisotopic Mass: 335.10521043
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCC(=O)Nc1nccnc1)N
• Canonical SMILES: O=C(Nc1cnccn1)CNCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17N5O3S/c15-23(21,22)12-3-1-11(2-4-12)5-6-16-10-14(20)19-13-9-17-7-8-18-13/h1-4,7-9,16H,5-6,10H2,(H2,15,21,22)(H,18,19,20)
• InChIKey: UMWLWMNTYMNHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrazin-2-yl)-2-{[2-(4-sulfamoylphenyl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(pyrazin-2-yl)-2-{[2-(4-sulfamoylphenyl)ethyl]amino}acetamide
• Synonyms: 2-({2-[4-(aminosulfonyl)phenyl]ethyl}amino)-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.360439
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.2241454
• LogD (pH = 7.4): -1.5211382
• Log P: -0.5023155
• Molar Refractivity: 86.5805 cm^3
• Polarizability: 33.474846 Å^3
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.48
• LOG S: -2.54
• Polar Surface Area: 127.07 Å^2
• Rotatable Bonds: 7