3-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-[2-(methylsulfanyl)phenyl]urea

• ChemBase ID: 326194
• Molecular Formular: C20H25N5O2S
• Molecular Mass: 399.5098
• Monoisotopic Mass: 399.17289607
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)Nc2c(SC)cccc2)cccn1
• Canonical SMILES: CSc1ccccc1NC(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25N5O2S/c1-15(26)24-10-12-25(13-11-24)19-16(6-5-9-21-19)14-22-20(27)23-17-7-3-4-8-18(17)28-2/h3-9H,10-14H2,1-2H3,(H2,22,23,27)
• InChIKey: OLNZBCOKKVFALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-[2-(methylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-1-[2-(methylsulfanyl)phenyl]urea
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-N'-[2-(methylthio)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.568027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.333037
• LogD (pH = 7.4): 1.9896142
• Log P: 2.0126197
• Molar Refractivity: 114.7724 cm^3
• Polarizability: 42.59942 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.47
• LOG S: -3.99
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4