1-{2-[({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 708982
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(C(=O)C)CCO1)C(C)(C)C
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H26N6O2/c1-11(24)23-6-7-25-12(10-23)8-18-14-13-9-19-22(5)15(13)21-16(20-14)17(2,3)4/h9,12H,6-8,10H2,1-5H3,(H,18,20,21)
• InChIKey: AORYOCFYRVQIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 1-{2-[({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]morpholin-4-yl}ethanone
• 别名: N-[(4-acetyl-2-morpholinyl)methyl]-6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.634459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3871456
• LogD (pH = 7.4): 1.3872429
• Log P: 1.3872441
• 摩尔折射率: 107.7751 cm^3
• 极化性: 36.46527 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4