2,5-dimethyl-3-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase ID: 725055
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(N2CCN(Cc3sc(cc3)C3OCCC3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc(s1)C1CCCO1)C
• InChI: InChI=1S/C19H26N4OS/c1-14-12-20-15(2)19(21-14)23-9-7-22(8-10-23)13-16-5-6-18(25-16)17-4-3-11-24-17/h5-6,12,17H,3-4,7-11,13H2,1-2H3
• InChIKey: FBBIWLNACGVTOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2,5-dimethyl-3-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• Synonyms: 2,5-dimethyl-3-(4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazin-1-yl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.785787
• LogD (pH = 7.4): 2.2593567
• Log P: 2.4613974
• Molar Refractivity: 101.7843 cm^3
• Polarizability: 38.786568 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: 2.19
• LOG S: -2.67
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4