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

• ChemBase编号: 709571
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c12c(nc(nc1N(CC(=O)NCCCC)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CCCCNC(=O)CN(c1nc(nc2c1cnn2C)C(C)(C)C)C
• InChI: InChI=1S/C17H28N6O/c1-7-8-9-18-13(24)11-22(5)14-12-10-19-23(6)15(12)21-16(20-14)17(2,3)4/h10H,7-9,11H2,1-6H3,(H,18,24)
• InChIKey: SSGQPSRAUFPPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)acetamide
• IUPAC传统名: N-butyl-2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}(methyl)amino)acetamide
• 别名: N~1~-butyl-N~2~-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.481633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.135409
• LogD (pH = 7.4): 3.1814384
• Log P: 3.182058
• 摩尔折射率: 107.652 cm^3
• 极化性: 36.478706 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.56
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7