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

• ChemBase编号: 620804
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)Cn2c(ncc2)CC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CCc1nccn1CC(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C17H23N5O/c1-4-16-18-5-6-21(16)11-17(23)22-9-13-8-19-15(7-12(2)3)20-14(13)10-22/h5-6,8,12H,4,7,9-11H2,1-3H3
• InChIKey: UOIWYPSEGFUPGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]ethanone
• 别名: 6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-2-isobutyl-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): 0.65023106
• LogD (pH = 7.4): 1.5348909
• Log P: 1.714476
• 摩尔折射率: 88.3875 cm^3
• 极化性: 33.68597 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.08
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5