6-ethyl-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 504411
• 分子式: C14H16N8S
• 平均质量: 328.39544
• 单一同位素质量: 328.12186355
• SMILES: c12nc(cn1ncs2)C(Nc1c2c(nc(n1)CC)n(nc2)C)C
• Canonical SMILES: CCc1nc(NC(c2cn3c(n2)scn3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H16N8S/c1-4-11-19-12(9-5-15-21(3)13(9)20-11)17-8(2)10-6-22-14(18-10)23-7-16-22/h5-8H,4H2,1-3H3,(H,17,19,20)
• InChIKey: RWUHJEHIZAQEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.09802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3485343
• LogD (pH = 7.4): 2.3491619
• Log P: 2.34917
• 摩尔折射率: 121.8 cm^3
• 极化性: 32.791992 Å^3
• 极化表面积: 85.82 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: 1
• Log P: 0.87
• LOG S: -3.45
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 4