2-methoxy-1-{4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 459460
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12c(nc(nc1N1CCN(C(=O)COC)CCC1)c1ccncc1)n(nc2)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H23N7O2/c1-24-18-15(12-21-24)19(23-17(22-18)14-4-6-20-7-5-14)26-9-3-8-25(10-11-26)16(27)13-28-2/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: OBZRGZNLLCFMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.7464983
• LogD (pH = 7.4): 0.76861477
• Log P: 0.7689035
• 摩尔折射率: 127.5424 cm^3
• 极化性: 40.383854 Å^3
• 极化表面积: 89.27 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: 6
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.91
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4