1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 366335
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)Cc2cnccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C17H20N4O/c1-12(2)6-16-19-9-14-10-21(11-15(14)20-16)17(22)7-13-4-3-5-18-8-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: IUGFJTBAALBKHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5842288
• LogD (pH = 7.4): 1.6648129
• Log P: 1.6659689
• 摩尔折射率: 84.5345 cm^3
• 极化性: 32.358913 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.5
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4