1,3-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 764794
• 分子式: C17H18N8O
• 平均质量: 350.37782
• 单一同位素质量: 350.16035724
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCc1nc(on1)C)c(nn2C)C
• Canonical SMILES: Cc1onc(n1)CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H18N8O/c1-10-14-16(19-9-7-13-20-11(2)26-24-13)21-15(12-6-4-5-8-18-12)22-17(14)25(3)23-10/h4-6,8H,7,9H2,1-3H3,(H,19,21,22)
• InChIKey: KMNPQTWCWOHVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3-dimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.479599
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1473036
• LogD (pH = 7.4): 2.1474373
• Log P: 2.147439
• 摩尔折射率: 119.7665 cm^3
• 极化性: 36.326756 Å^3
• 极化表面积: 107.44 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: 7
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.17
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5