1,3-dimethyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 476533
• 分子式: C11H15N7S
• 平均质量: 277.3487
• 单一同位素质量: 277.11096452
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1ncnn1C)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC(c1ncnn1C)C)C
• InChI: InChI=1S/C11H15N7S/c1-6-8-10(18(4)16-6)15-11(19-8)14-7(2)9-12-5-13-17(9)3/h5,7H,1-4H3,(H,14,15)
• InChIKey: SGJIGKGKYJUUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[1-(2-methyl-1,2,4-triazol-3-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.293422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94796914
• LogD (pH = 7.4): 0.94847536
• Log P: 0.9484872
• 摩尔折射率: 97.0038 cm^3
• 极化性: 27.446558 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.93
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3