3-[1-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 848327
• 分子式: C14H20N8O
• 平均质量: 316.3616
• 单一同位素质量: 316.1760073
• SMILES: c12nc(nc(c1cnn2C)NC(c1[nH]c(=O)[nH]n1)C)C(C)(C)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)Nc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C14H20N8O/c1-7(9-18-13(23)21-20-9)16-10-8-6-15-22(5)11(8)19-12(17-10)14(2,3)4/h6-7H,1-5H3,(H,16,17,19)(H2,18,20,21,23)
• InChIKey: ULVCXAIKAHCQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{1-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.383413
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.677034
• LogD (pH = 7.4): 2.6363676
• Log P: 2.677609
• 摩尔折射率: 97.8405 cm^3
• 极化性: 32.13534 Å^3
• 极化表面积: 109.12 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: 3
• Log P: -0.18
• LOG S: -2.66
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 4