4-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

• ChemBase编号: 661375
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: c12c(nc(nc1N1CCN(C(=O)N)CC1)c1ccncc1)n(nc2)C
• Canonical SMILES: NC(=O)N1CCN(CC1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C16H18N8O/c1-22-14-12(10-19-22)15(23-6-8-24(9-7-23)16(17)25)21-13(20-14)11-2-4-18-5-3-11/h2-5,10H,6-9H2,1H3,(H2,17,25)
• InChIKey: XERFPABRWIKFMV-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]piperazine-1-carboxamide
• IUPAC传统名: 4-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
• 别名: 4-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.308623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6330538
• LogD (pH = 7.4): 0.65464425
• Log P: 0.654926
• 摩尔折射率: 114.9003 cm^3
• 极化性: 35.306396 Å^3
• 极化表面积: 106.06 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: -1.98
• LOG S: -1.29
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 2