6-tert-butyl-N,1-dimethyl-N-(oxan-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 718586
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12c(nc(nc1N(CC1OCCCC1)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)(C)C)CC1CCCCO1
• InChI: InChI=1S/C17H27N5O/c1-17(2,3)16-19-14(13-10-18-22(5)15(13)20-16)21(4)11-12-8-6-7-9-23-12/h10,12H,6-9,11H2,1-5H3
• InChIKey: XSNIKDICFRVHTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N,1-dimethyl-N-(oxan-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N,1-dimethyl-N-(oxan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N,1-dimethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 3.6343489
• LogD (pH = 7.4): 3.6872118
• Log P: 3.6879296
• 摩尔折射率: 103.8306 cm^3
• 极化性: 35.23071 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.47
• LOG S: -2.77
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4