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

• ChemBase编号: 654821
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c12c(nc(nc1N(CCOC)C)C(C)C)n(nc2)C
• Canonical SMILES: COCCN(c1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C13H21N5O/c1-9(2)11-15-12(17(3)6-7-19-5)10-8-14-18(4)13(10)16-11/h8-9H,6-7H2,1-5H3
• InChIKey: XBKDJFWBLSCOAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2418885
• LogD (pH = 7.4): 2.241991
• Log P: 2.2419922
• 摩尔折射率: 87.5174 cm^3
• 极化性: 28.597038 Å^3
• 极化表面积: 56.07 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: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.66
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5