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

• ChemBase编号: 789310
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: N1(C(=O)C(n2cccc2)Cc2nc[nH]c2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(n1cccc1)Cc1nc[nH]c1)C
• InChI: InChI=1S/C20H24N6O/c1-14(2)7-19-22-9-15-11-26(12-17(15)24-19)20(27)18(25-5-3-4-6-25)8-16-10-21-13-23-16/h3-6,9-10,13-14,18H,7-8,11-12H2,1-2H3,(H,21,23)
• InChIKey: OXOIWQDQECHQFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(1H-pyrrol-1-yl)propan-1-one
• IUPAC传统名: 3-(1H-imidazol-4-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(pyrrol-1-yl)propan-1-one
• 别名: 6-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -2.39
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 0.62

JChem

• 摩尔折射率: 102.6138 cm^3
• 极化性: 39.2209 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.087969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2400855
• LogD (pH = 7.4): 2.0505621
• Log P: 2.1019845