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

• ChemBase编号: 687854
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCc1n(cnn1)CC)c(nn2C)C
• Canonical SMILES: CCn1cnnc1CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H21N9/c1-4-27-11-21-24-14(27)8-10-20-17-15-12(2)25-26(3)18(15)23-16(22-17)13-7-5-6-9-19-13/h5-7,9,11H,4,8,10H2,1-3H3,(H,20,22,23)
• InChIKey: ISGARYFSHMNQCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.49806
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1270542
• LogD (pH = 7.4): 1.1279457
• Log P: 1.1279571
• 摩尔折射率: 127.3423 cm^3
• 极化性: 38.9787 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.39
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6