5-[1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 627953
• 分子式: C11H14N8S
• 平均质量: 290.34746
• 单一同位素质量: 290.10621349
• SMILES: c12c(c(nc(n1)C)NC(c1sc(nn1)N)C)cnn2C
• Canonical SMILES: Cc1nc(NC(c2nnc(s2)N)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C11H14N8S/c1-5(10-17-18-11(12)20-10)14-8-7-4-13-19(3)9(7)16-6(2)15-8/h4-5H,1-3H3,(H2,12,18)(H,14,15,16)
• InChIKey: SEPDFHUTRGNBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-({1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[1-({1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.10837
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.19982746
• LogD (pH = 7.4): 0.37960485
• Log P: 0.3824609
• 摩尔折射率: 90.9761 cm^3
• 极化性: 28.256828 Å^3
• 极化表面积: 107.43 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: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -2.61
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 3