N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase ID: 475932
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)c2c(SC)cccc2)cccn1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C19H24N4OS/c1-22-10-12-23(13-11-22)18-15(6-5-9-20-18)14-21-19(24)16-7-3-4-8-17(16)25-2/h3-9H,10-14H2,1-2H3,(H,21,24)
• InChIKey: JVOHUGYTMMPYSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(methylsulfanyl)benzamide
• Synonyms: N-{[2-(4-methyl-1-piperazinyl)-3-pyridinyl]methyl}-2-(methylthio)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73674476
• LogD (pH = 7.4): 2.4230483
• Log P: 2.7322009
• Molar Refractivity: 106.0399 cm^3
• Polarizability: 39.727882 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -3.9
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4