5-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine

• ChemBase ID: 636277
• Molecular Formular: C16H20ClN5S
• Molecular Mass: 349.8815
• Monoisotopic Mass: 349.11279435
• SMILES: N1(c2ncccc2Cl)CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C16H20ClN5S/c1-2-23-16-19-10-13(11-20-16)12-21-6-8-22(9-7-21)15-14(17)4-3-5-18-15/h3-5,10-11H,2,6-9,12H2,1H3
• InChIKey: FNMKHLMOUFUJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-(ethylsulfanyl)pyrimidine
• Synonyms: 5-{[4-(3-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-(ethylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8839502
• LogD (pH = 7.4): 3.262545
• Log P: 3.2702348
• Molar Refractivity: 98.2777 cm^3
• Polarizability: 37.02542 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.23
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5