N-(1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)acetamide

• ChemBase编号: 689385
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c12c(nc(nc1N1CCC(NC(=O)C)CC1)C(C)(C)C)n(nc2)C
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H26N6O/c1-11(24)19-12-6-8-23(9-7-12)15-13-10-18-22(5)14(13)20-16(21-15)17(2,3)4/h10,12H,6-9H2,1-5H3,(H,19,24)
• InChIKey: KCIVMVKDFHFNFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)acetamide
• 别名: N-[1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.576585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0100138
• LogD (pH = 7.4): 2.0619216
• Log P: 2.0626254
• 摩尔折射率: 105.8005 cm^3
• 极化性: 35.75394 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.68
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3