1-(oxolan-3-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase ID: 533684
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: n12c(N3CCN(CC4COCC4)CC3)ccnc1nnc2
• Canonical SMILES: O1CCC(C1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C14H20N6O/c1-3-15-14-17-16-11-20(14)13(1)19-6-4-18(5-7-19)9-12-2-8-21-10-12/h1,3,11-12H,2,4-10H2
• InChIKey: CUGQVGHJTRFSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-3-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC Traditional name: 1-(oxolan-3-ylmethyl)-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• Synonyms: 5-[4-(tetrahydrofuran-3-ylmethyl)piperazin-1-yl][1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.9193046
• LogD (pH = 7.4): -2.1595442
• Log P: -1.0899274
• Molar Refractivity: 83.3315 cm^3
• Polarizability: 30.02615 Å^3
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.59
• LOG S: 0.21
• Polar Surface Area: 58.79 Å^2
• Rotatable Bonds: 3