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

• ChemBase编号: 856039
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCNC(=O)C)c(nn2C)C
• Canonical SMILES: CC(=O)NCCNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C16H19N7O/c1-10-13-15(19-9-8-18-11(2)24)20-14(12-4-6-17-7-5-12)21-16(13)23(3)22-10/h4-7H,8-9H2,1-3H3,(H,18,24)(H,19,20,21)
• InChIKey: XDJCVSUJJQMILL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.440774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.41613042
• LogD (pH = 7.4): 0.41826573
• Log P: 0.41829303
• 摩尔折射率: 113.6526 cm^3
• 极化性: 34.807674 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.13
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5