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编号: 459093
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 6-[3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-9H-purine
• 别名: 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

理论计算性质

JChem

• Acid pKa: 9.839414
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.12898882
• LogD (pH = 7.4): -0.024214862
• Log P: -0.01946423
• 摩尔折射率: 89.2456 cm^3
• 极化性: 32.730354 Å^3
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.56
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 2