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

• ChemBase ID: 457192
• Molecular Formular: C16H26N4S
• Molecular Mass: 306.46944
• Monoisotopic Mass: 306.18781785
• SMILES: N1(C2CCSCC2)CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H26N4S/c1-2-16-17-6-3-14(18-16)13-19-7-9-20(10-8-19)15-4-11-21-12-5-15/h3,6,15H,2,4-5,7-13H2,1H3
• InChIKey: VMPZPIWEFXQESI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-4-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-ethyl-4-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1422368
• LogD (pH = 7.4): 0.602206
• Log P: 1.9323797
• Molar Refractivity: 90.4973 cm^3
• Polarizability: 35.219585 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.27
• LOG S: -0.66
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4