6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-9H-purine

• ChemBase ID: 782454
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c12c(N3CCN(CC4COCC4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O1CCC(C1)CN1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C14H20N6O/c1-6-21-8-11(1)7-19-2-4-20(5-3-19)14-12-13(16-9-15-12)17-10-18-14/h9-11H,1-8H2,(H,15,16,17,18)
• InChIKey: ZLXGFFSVKKZRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-9H-purine
• IUPAC Traditional name: 6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-9H-purine
• Synonyms: 6-[4-(tetrahydrofuran-3-ylmethyl)piperazin-1-yl]-9H-purine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.8537655
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5219696
• LogD (pH = 7.4): -0.74854416
• Log P: 0.12536265
• Molar Refractivity: 80.9713 cm^3
• Polarizability: 30.683481 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 0.9
• LOG S: -1.06