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

• ChemBase编号: 604687
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: c12c(nc(nc1N1CCN(c3cc(ncn3)CC)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C19H26N8/c1-5-14-10-16(21-12-20-14)26-6-8-27(9-7-26)19-15-11-22-25(4)18(15)23-17(24-19)13(2)3/h10-13H,5-9H2,1-4H3
• InChIKey: LEEIQLCFLOKCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-(4-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)pyrimidine
• 别名: 4-[4-(6-ethyl-4-pyrimidinyl)-1-piperazinyl]-6-isopropyl-1-methyl-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): 3.1236246
• LogD (pH = 7.4): 3.6359499
• Log P: 3.6470098
• 摩尔折射率: 119.2187 cm^3
• 极化性: 39.721268 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.71
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4