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

• ChemBase编号: 727030
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: N1(C(=O)Cc2onc(c2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cc1onc(c1)C)C
• InChI: InChI=1S/C16H20N4O2/c1-10(2)4-15-17-7-12-8-20(9-14(12)18-15)16(21)6-13-5-11(3)19-22-13/h5,7,10H,4,6,8-9H2,1-3H3
• InChIKey: LBEDCWRJRQLPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 2-isobutyl-6-[(3-methylisoxazol-5-yl)acetyl]-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): 1.439226
• LogD (pH = 7.4): 1.4392976
• Log P: 1.4392985
• 摩尔折射率: 82.6024 cm^3
• 极化性: 31.033203 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.98
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4