3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 840827
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(NCc1ncc(nc1)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: Cc1cnc(cn1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C17H21N5O3S/c1-12-8-20-15(10-19-12)11-21-26(24,25)16-4-2-3-13(7-16)17(23)22-14-5-6-18-9-14/h2-4,7-8,10,14,18,21H,5-6,9,11H2,1H3,(H,22,23)
• InChIKey: XNECWVXKTBQHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-{[(5-methylpyrazin-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-({[(5-methylpyrazin-2-yl)methyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.755677
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.267208
• LogD (pH = 7.4): -3.7769344
• Log P: -1.8048991
• Molar Refractivity: 96.7468 cm^3
• Polarizability: 38.050175 Å^3
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.43
• LOG S: -2.88
• Polar Surface Area: 113.08 Å^2
• Rotatable Bonds: 5