2-{4-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-N-ethylacetamide

• ChemBase编号: 625488
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: c12c(c(nc(n1)c1ccncc1)N1CCN(CC(=O)NCC)CC1)c(nn2C)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C20H26N8O/c1-4-22-16(29)13-27-9-11-28(12-10-27)20-17-14(2)25-26(3)19(17)23-18(24-20)15-5-7-21-8-6-15/h5-8H,4,9-13H2,1-3H3,(H,22,29)
• InChIKey: QLSUASVRBAJMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1,3-dimethyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-N-ethylacetamide
• IUPAC传统名: 2-{4-[1,3-dimethyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-N-ethylacetamide
• 别名: 2-{4-[1,3-dimethyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-piperazinyl}-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 15.303053
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.18476845
• LogD (pH = 7.4): 1.0901638
• Log P: 1.1307064
• 摩尔折射率: 134.096 cm^3
• 极化性: 42.969826 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.69
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5