4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide

• ChemBase编号: 725347
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCN(C(=O)N)CC1)c(nn2C)C
• Canonical SMILES: NC(=O)N1CCN(CC1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H20N8O/c1-11-13-15(23(2)22-11)20-14(12-5-3-4-6-19-12)21-16(13)24-7-9-25(10-8-24)17(18)26/h3-6H,7-10H2,1-2H3,(H2,18,26)
• InChIKey: NNNPJHQSNVBKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxamide
• 别名: 4-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.390638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2419258
• LogD (pH = 7.4): 1.2427564
• Log P: 1.242767
• 摩尔折射率: 119.1198 cm^3
• 极化性: 37.074604 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: -1.34
• LOG S: -2.37
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 2