6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-9H-purine

• ChemBase编号: 507679
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: N1(c2c3c([nH]cn3)ncn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1ncc2c(n1)CN(C2)c1ncnc2c1nc[nH]2)(C)C
• InChI: InChI=1S/C15H17N7/c1-15(2,3)14-16-4-9-5-22(6-10(9)21-14)13-11-12(18-7-17-11)19-8-20-13/h4,7-8H,5-6H2,1-3H3,(H,17,18,19,20)
• InChIKey: GWMLIYFSKBPPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-9H-purine
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-9H-purine
• 别名: 6-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-9H-purine

理论计算性质

JChem

• Acid pKa: 9.831326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3408463
• LogD (pH = 7.4): 2.4339721
• Log P: 2.438381
• 摩尔折射率: 83.9636 cm^3
• 极化性: 31.383953 Å^3
• 极化表面积: 83.48 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.44
• 极化表面积: 83.48 Å^2
• 可自由旋转的化学键: 2