3-[2-({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: 539646
• 分子式: C14H20N8O
• 平均质量: 316.3616
• 单一同位素质量: 316.1760073
• SMILES: c12nc(nc(c1cnn2C)NCCc1[nH]c(=O)[nH]n1)C(C)(C)C
• Canonical SMILES: O=c1[nH]nc([nH]1)CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C14H20N8O/c1-14(2,3)12-18-10(8-7-16-22(4)11(8)19-12)15-6-5-9-17-13(23)21-20-9/h7H,5-6H2,1-4H3,(H,15,18,19)(H2,17,20,21,23)
• InChIKey: LPKQFFMYXJFNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({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-[2-({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-{2-[(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: 8.554815
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3434222
• LogD (pH = 7.4): 2.3156397
• Log P: 2.3438935
• 摩尔折射率: 98.046 cm^3
• 极化性: 32.135433 Å^3
• 极化表面积: 109.12 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: 5
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.63
• 极化表面积: 117.17 Å^2
• 可自由旋转的化学键: 5