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

• ChemBase编号: 715958
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12nc(nc(c1cnn2C)NCc1cc(c(nc1)C)C)C(C)C
• Canonical SMILES: CC(c1nc(NCc2cnc(c(c2)C)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H22N6/c1-10(2)15-21-16(14-9-20-23(5)17(14)22-15)19-8-13-6-11(3)12(4)18-7-13/h6-7,9-10H,8H2,1-5H3,(H,19,21,22)
• InChIKey: YPFWELJRZRCLNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.639137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.354717
• LogD (pH = 7.4): 2.892874
• Log P: 2.9078753
• 摩尔折射率: 104.3275 cm^3
• 极化性: 34.59852 Å^3
• 极化表面积: 68.52 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: 2.15
• LOG S: -2.0
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4