3,4-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide

• ChemBase ID: 738983
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncc(nc2)C)cc(c1C)C)N
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H18N4O3S/c1-9-4-12(5-14(11(9)3)23(16,21)22)15(20)19-8-13-7-17-10(2)6-18-13/h4-7H,8H2,1-3H3,(H,19,20)(H2,16,21,22)
• InChIKey: GTNKKSSXJMELRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 3,4-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-4,5-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178132
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18238272
• LogD (pH = 7.4): 0.18176514
• Log P: 0.18240605
• Molar Refractivity: 86.6415 cm^3
• Polarizability: 33.426174 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -2.16
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4