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

• ChemBase编号: 667069
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c12c(c(nc(n1)c1ccncc1)NCCn1nc(nc1C)C)c(nn2C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C18H21N9/c1-11-15-17(20-9-10-27-13(3)21-12(2)25-27)22-16(14-5-7-19-8-6-14)23-18(15)26(4)24-11/h5-8H,9-10H2,1-4H3,(H,20,22,23)
• InChIKey: CQUAZKHVUQFOKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.985678
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.556477
• LogD (pH = 7.4): 1.5595301
• Log P: 1.5595692
• 摩尔折射率: 137.4906 cm^3
• 极化性: 38.880856 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: -0.19
• LOG S: -3.0
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 5