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

• ChemBase编号: 520508
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c12nc(nc(c1cnn2C)NCCNC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C13H20N6O/c1-8(2)11-17-12(15-6-5-14-9(3)20)10-7-16-19(4)13(10)18-11/h7-8H,5-6H2,1-4H3,(H,14,20)(H,15,17,18)
• InChIKey: OOTVDAVBUYRNHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.532608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7934793
• LogD (pH = 7.4): 0.7936223
• Log P: 0.79362416
• 摩尔折射率: 89.6327 cm^3
• 极化性: 29.126846 Å^3
• 极化表面积: 84.73 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: 2
• Log P: -0.08
• LOG S: -2.46
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5