N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide

• ChemBase ID: 622968
• Molecular Formular: C15H21N7OS
• Molecular Mass: 347.43854
• Monoisotopic Mass: 347.15282933
• SMILES: n1c(n[nH]c1)SCC(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)CSc1n[nH]cn1
• InChI: InChI=1S/C15H21N7OS/c1-21-5-7-22(8-6-21)14-12(3-2-4-16-14)9-17-13(23)10-24-15-18-11-19-20-15/h2-4,11H,5-10H2,1H3,(H,17,23)(H,18,19,20)
• InChIKey: BLRMDVNVIOQATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• IUPAC Traditional name: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
• Synonyms: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-3-ylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.071598
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4578124
• LogD (pH = 7.4): 0.21946979
• Log P: 0.4020096
• Molar Refractivity: 97.8234 cm^3
• Polarizability: 35.934036 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.27
• LOG S: -2.81
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 6