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

• ChemBase编号: 557405
• 分子式: C16H17N9
• 平均质量: 335.36648
• 单一同位素质量: 335.16069159
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCn1cnnc1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCCn1cnnc1)nc(n2)c1ccncc1)C
• InChI: InChI=1S/C16H17N9/c1-11-13-15(18-7-8-25-9-19-20-10-25)21-14(12-3-5-17-6-4-12)22-16(13)24(2)23-11/h3-6,9-10H,7-8H2,1-2H3,(H,18,21,22)
• InChIKey: CBOHQYQGQDYBJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.086885
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.0704832
• LogD (pH = 7.4): 0.072886474
• Log P: 0.07291719
• 摩尔折射率: 118.4157 cm^3
• 极化性: 35.36823 Å^3
• 极化表面积: 99.23 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: -0.69
• LOG S: -2.37
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 5