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

• ChemBase编号: 755514
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c12c(nc(nc1N1CCN(c3ncccn3)CCC1)C)n(nc2)C
• Canonical SMILES: Cc1nc(N2CCCN(CC2)c2ncccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N8/c1-12-20-14-13(11-19-22(14)2)15(21-12)23-7-4-8-24(10-9-23)16-17-5-3-6-18-16/h3,5-6,11H,4,7-10H2,1-2H3
• InChIKey: FPVALCXVZQNRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1,6-dimethyl-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): 1.5727509
• LogD (pH = 7.4): 1.7232286
• Log P: 1.7255195
• 摩尔折射率: 105.2968 cm^3
• 极化性: 34.28722 Å^3
• 极化表面积: 75.86 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: 0
• Log P: 0.23
• LOG S: -3.07
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2