N-[1-(pyrazin-2-yl)propan-2-yl]-3-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 690879
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)NC(Cc2nccnc2)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1)Cc1cnccn1
• InChI: InChI=1S/C18H22N4O3S/c1-14(11-16-13-19-7-8-20-16)21-18(23)15-5-4-6-17(12-15)26(24,25)22-9-2-3-10-22/h4-8,12-14H,2-3,9-11H2,1H3,(H,21,23)
• InChIKey: XHTCMMSNQJHHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrazin-2-yl)propan-2-yl]-3-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[1-(pyrazin-2-yl)propan-2-yl]-3-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-(1-methyl-2-pyrazin-2-ylethyl)-3-(pyrrolidin-1-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.530926
• LogD (pH = 7.4): 0.53093034
• Log P: 0.53093046
• Molar Refractivity: 98.4202 cm^3
• Polarizability: 38.429256 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.52
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 5