6-tert-butyl-N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 626977
• 分子式: C15H21N7S
• 平均质量: 331.43914
• 单一同位素质量: 331.15791471
• SMILES: c12c(nc(nc1N(Cc1c(nns1)C)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)(C)C)Cc1snnc1C
• InChI: InChI=1S/C15H21N7S/c1-9-11(23-20-19-9)8-21(5)12-10-7-16-22(6)13(10)18-14(17-12)15(2,3)4/h7H,8H2,1-6H3
• InChIKey: OGRJTPPGDJTNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N,1-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3212118
• LogD (pH = 7.4): 3.3706849
• Log P: 3.3713539
• 摩尔折射率: 104.2611 cm^3
• 极化性: 34.36489 Å^3
• 极化表面积: 72.62 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: 0
• Log P: 1.99
• LOG S: -3.32
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4