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

• ChemBase编号: 407330
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)COc2cnccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)COc1cccnc1)C
• InChI: InChI=1S/C17H20N4O2/c1-12(2)6-16-19-7-13-9-21(10-15(13)20-16)17(22)11-23-14-4-3-5-18-8-14/h3-5,7-8,12H,6,9-11H2,1-2H3
• InChIKey: MYBVFAMHIVQLOJ-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-yloxy)ethan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: 2-isobutyl-6-[(pyridin-3-yloxy)acetyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.481037
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2817554
• LogD (pH = 7.4): 1.3470753
• Log P: 1.347991
• 摩尔折射率: 85.7747 cm^3
• 极化性: 33.05047 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.0
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5