3-(azetidine-1-sulfonyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase ID: 775027
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: S(=O)(=O)(N1CCC1)c1cc(C(=O)NCc2ncc(nc2)C)ccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCC1
• InChI: InChI=1S/C16H18N4O3S/c1-12-9-18-14(10-17-12)11-19-16(21)13-4-2-5-15(8-13)24(22,23)20-6-3-7-20/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,19,21)
• InChIKey: NPLHYYUUSXMIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-sulfonyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC Traditional name: 3-(azetidine-1-sulfonyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• Synonyms: 3-(azetidin-1-ylsulfonyl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.508665
• LogD (pH = 7.4): -0.5086501
• Log P: -0.5086498
• Molar Refractivity: 89.2489 cm^3
• Polarizability: 34.688366 Å^3
• Polar Surface Area: 92.26 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: 0.32
• LOG S: -3.31
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4