2-ethyl-4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase ID: 855840
• Molecular Formular: C14H24N4S
• Molecular Mass: 280.43216
• Monoisotopic Mass: 280.17216779
• SMILES: n1c(nccc1CN1CCN(CC1)CCSC)CC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccnc(n1)CC
• InChI: InChI=1S/C14H24N4S/c1-3-14-15-5-4-13(16-14)12-18-8-6-17(7-9-18)10-11-19-2/h4-5H,3,6-12H2,1-2H3
• InChIKey: BSRDPDNZKHQMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC Traditional name: 2-ethyl-4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)pyrimidine
• Synonyms: 2-ethyl-4-({4-[2-(methylthio)ethyl]piperazin-1-yl}methyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.60873127
• LogD (pH = 7.4): 1.1662464
• Log P: 1.8678739
• Molar Refractivity: 83.1701 cm^3
• Polarizability: 32.263847 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.05
• LOG S: -0.28
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 6