5-ethyl-4-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-methylpyrimidine

• ChemBase ID: 343039
• Molecular Formular: C16H28N4
• Molecular Mass: 276.42032
• Monoisotopic Mass: 276.23139692
• SMILES: c1(N2CC(N(CC2)C(C)C)CC)nc(ncc1CC)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1nc(C)ncc1CC
• InChI: InChI=1S/C16H28N4/c1-6-14-10-17-13(5)18-16(14)19-8-9-20(12(3)4)15(7-2)11-19/h10,12,15H,6-9,11H2,1-5H3
• InChIKey: SQEGIXNCGWGFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-[3-ethyl-4-(propan-2-yl)piperazin-1-yl]-2-methylpyrimidine
• IUPAC Traditional name: 5-ethyl-4-(3-ethyl-4-isopropylpiperazin-1-yl)-2-methylpyrimidine
• Synonyms: 5-ethyl-4-(3-ethyl-4-isopropylpiperazin-1-yl)-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5862386
• LogD (pH = 7.4): 2.7311919
• Log P: 3.794872
• Molar Refractivity: 85.8913 cm^3
• Polarizability: 32.42295 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: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -2.82
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4