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

• ChemBase编号: 486285
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n1n(c2c(c1C)c(ncn2)NCCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1[nH]nc(c1CCNc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C14H19N7/c1-8-11(9(2)19-18-8)5-6-15-13-12-10(3)20-21(4)14(12)17-7-16-13/h7H,5-6H2,1-4H3,(H,18,19)(H,15,16,17)
• InChIKey: ADYMSRHFSVLPHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16409856
• LogD (pH = 7.4): 0.67459947
• Log P: 0.7107911
• 摩尔折射率: 95.801 cm^3
• 极化性: 30.390259 Å^3
• 极化表面积: 84.31 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.84
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4