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

• ChemBase编号: 582176
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(=O)NCCC1
• Canonical SMILES: O=C1NCCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H17N7O/c1-22-15-12(9-19-22)16(23-8-2-5-18-13(24)10-23)21-14(20-15)11-3-6-17-7-4-11/h3-4,6-7,9H,2,5,8,10H2,1H3,(H,18,24)
• InChIKey: NVFOKQXCEMRSDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.876912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65030456
• LogD (pH = 7.4): 0.65235615
• Log P: 0.6523825
• 摩尔折射率: 111.6022 cm^3
• 极化性: 34.161835 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.78
• LOG S: -1.35
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2