3-[(4-methylpiperazin-1-yl)sulfonyl]-N-[(5-methylpyrazin-2-yl)methyl]-5-phenylbenzamide

• ChemBase ID: 526715
• Molecular Formular: C24H27N5O3S
• Molecular Mass: 465.56788
• Monoisotopic Mass: 465.18346075
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ncc(nc2)C)cc(c1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1ccccc1)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C24H27N5O3S/c1-18-15-26-22(16-25-18)17-27-24(30)21-12-20(19-6-4-3-5-7-19)13-23(14-21)33(31,32)29-10-8-28(2)9-11-29/h3-7,12-16H,8-11,17H2,1-2H3,(H,27,30)
• InChIKey: PLTBEENKSJYXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)sulfonyl]-N-[(5-methylpyrazin-2-yl)methyl]-5-phenylbenzamide
• IUPAC Traditional name: 3-(4-methylpiperazin-1-ylsulfonyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-phenylbenzamide
• Synonyms: 5-[(4-methyl-1-piperazinyl)sulfonyl]-N-[(5-methyl-2-pyrazinyl)methyl]-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51902133
• LogD (pH = 7.4): 1.082274
• Log P: 1.0972604
• Molar Refractivity: 127.5388 cm^3
• Polarizability: 50.78541 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.83
• LOG S: -4.53
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5