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

• ChemBase编号: 726702
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: c12nc(nc(c1cnn2C)NCc1cn(nc1)CCC)C(C)C
• Canonical SMILES: CCCn1ncc(c1)CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H23N7/c1-5-6-23-10-12(8-19-23)7-17-15-13-9-18-22(4)16(13)21-14(20-15)11(2)3/h8-11H,5-7H2,1-4H3,(H,17,20,21)
• InChIKey: XGDMXUNNOCRGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(propan-2-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• Log P: 1.73
• LOG S: -2.96
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 115.0277 cm^3
• 极化性: 34.220783 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.557213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.626618
• LogD (pH = 7.4): 2.6268249
• Log P: 2.6268275