1-methanesulfonyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 595130
• Molecular Formular: C17H27N5O3S
• Molecular Mass: 381.49298
• Monoisotopic Mass: 381.18346075
• SMILES: S(=O)(=O)(N1C(C(=O)NCc2c(N3CCN(CC3)C)nccc2)CCC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H27N5O3S/c1-20-9-11-21(12-10-20)16-14(5-3-7-18-16)13-19-17(23)15-6-4-8-22(15)26(2,24)25/h3,5,7,15H,4,6,8-13H2,1-2H3,(H,19,23)
• InChIKey: KYLLCNJCZNBTNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-methanesulfonyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-1-(methylsulfonyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861763
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.514486
• LogD (pH = 7.4): -0.8281651
• Log P: -0.51900524
• Molar Refractivity: 101.198 cm^3
• Polarizability: 39.300003 Å^3
• Polar Surface Area: 85.85 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: -0.92
• LOG S: -2.51
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 4