6-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-9H-purine

• ChemBase ID: 459093
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: n12c(nnc1CCN(c1c3c([nH]cn3)ncn1)CC2)C1OCCC1
• Canonical SMILES: C1COC(C1)c1nnc2n1CCN(CC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H18N8O/c1-2-10(24-7-1)14-21-20-11-3-4-22(5-6-23(11)14)15-12-13(17-8-16-12)18-9-19-15/h8-10H,1-7H2,(H,16,17,18,19)
• InChIKey: JNDDHQKZWMBKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-9H-purine
• IUPAC Traditional name: 6-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-9H-purine
• Synonyms: 7-(9H-purin-6-yl)-3-(tetrahydrofuran-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839414
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.12898882
• LogD (pH = 7.4): -0.024214862
• Log P: -0.01946423
• Molar Refractivity: 89.2456 cm^3
• Polarizability: 32.730354 Å^3
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.38
• LOG S: -2.56
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 2