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

• ChemBase编号: 355717
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c12c(n(nc2C)C)ncnc1NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C15H21N7/c1-9-6-11(3)22(19-9)7-10(2)18-14-13-12(4)20-21(5)15(13)17-8-16-14/h6,8,10H,7H2,1-5H3,(H,16,17,18)
• InChIKey: AQURFIJGWFYFFG-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]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.355143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18799947
• LogD (pH = 7.4): 1.0056151
• Log P: 1.0396287
• 摩尔折射率: 110.1572 cm^3
• 极化性: 32.22682 Å^3
• 极化表面积: 73.45 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: 1
• Log P: 1.92
• LOG S: -3.02
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4