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

• ChemBase编号: 860031
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: N1(C(=O)Cn2ncnc2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)C(C)(C)C)Cn1ncnc1
• InChI: InChI=1S/C14H18N6O/c1-14(2,3)13-16-4-10-5-19(6-11(10)18-13)12(21)7-20-9-15-8-17-20/h4,8-9H,5-7H2,1-3H3
• InChIKey: OUZZHPGHGABFHR-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-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 2-tert-butyl-6-(1H-1,2,4-triazol-1-ylacetyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76284724
• LogD (pH = 7.4): 0.7630879
• Log P: 0.76309097
• 摩尔折射率: 89.4718 cm^3
• 极化性: 29.223803 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.75
• LOG S: -1.96
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3