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

• ChemBase编号: 415093
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: c12c(c(nc(n1)c1ccncc1)NC(c1nc([nH]n1)C)C)c(nn2C)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)Nc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C17H19N9/c1-9-13-16(19-10(2)14-20-11(3)23-24-14)21-15(12-5-7-18-8-6-12)22-17(13)26(4)25-9/h5-8,10H,1-4H3,(H,19,21,22)(H,20,23,24)
• InChIKey: JGNDAPVPRUAZIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027334
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9354053
• LogD (pH = 7.4): 1.9281067
• Log P: 1.9379742
• 摩尔折射率: 122.1784 cm^3
• 极化性: 37.19768 Å^3
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.84
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 4