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

• ChemBase ID: 591673
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: N1(c2c(nccn2)OC)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1nccnc1OC
• InChI: InChI=1S/C14H24N4O/c1-5-12-10-17(8-9-18(12)11(2)3)13-14(19-4)16-7-6-15-13/h6-7,11-12H,5,8-10H2,1-4H3
• InChIKey: VNXUIWLQGXMROP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27156892
• LogD (pH = 7.4): 1.4967715
• Log P: 2.2367885
• Molar Refractivity: 77.4233 cm^3
• Polarizability: 29.570072 Å^3
• Polar Surface Area: 41.49 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: 3.34
• LOG S: -2.97
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4