1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 427930
• 分子式: C13H17N7O
• 平均质量: 287.32038
• 单一同位素质量: 287.1494582
• SMILES: N1(C(=O)Cn2nnnc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Cn1cnnn1
• InChI: InChI=1S/C13H17N7O/c1-13(2,3)12-14-4-9-5-19(6-10(9)16-12)11(21)7-20-8-15-17-18-20/h4,8H,5-7H2,1-3H3
• InChIKey: OAEWLZBSYFGEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 2-tert-butyl-6-(1H-tetrazol-1-ylacetyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.48990315
• LogD (pH = 7.4): 0.48993877
• Log P: 0.4899392
• 摩尔折射率: 88.8709 cm^3
• 极化性: 28.398655 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.2
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 3