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

• ChemBase编号: 695680
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12nc(nc(c1cnn2C)NC(Cn1nc(cc1C)C)C)c1ccncc1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)c1ccncc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H22N8/c1-12-9-14(3)27(25-12)11-13(2)22-18-16-10-21-26(4)19(16)24-17(23-18)15-5-7-20-8-6-15/h5-10,13H,11H2,1-4H3,(H,22,23,24)
• InChIKey: CKYOWMYXQXVOCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.463898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0393476
• LogD (pH = 7.4): 2.0443454
• Log P: 2.0444093
• 摩尔折射率: 138.8199 cm^3
• 极化性: 39.838806 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.82
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5