1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 656039
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: c12c(nc(nc1N1CCN(c3ncccn3)CCC1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N2CCCN(CC2)c2ncccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N8/c1-3-14-21-15-13(12-20-23(15)2)16(22-14)24-8-5-9-25(11-10-24)17-18-6-4-7-19-17/h4,6-7,12H,3,5,8-11H2,1-2H3
• InChIKey: DUAZUJYJQJLGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 6-ethyl-1-methyl-4-[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.266062
• LogD (pH = 7.4): 2.3729475
• Log P: 2.3744893
• 摩尔折射率: 109.9237 cm^3
• 极化性: 36.12516 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.33
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 3