2-[4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 768059
• 分子式: C17H28N6OS
• 平均质量: 364.50882
• 单一同位素质量: 364.20453055
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H28N6OS/c1-13-15-16(20(2)19-13)18-17(25-15)23-5-3-14(4-6-23)22-9-7-21(8-10-22)11-12-24/h14,24H,3-12H2,1-2H3
• InChIKey: IVRIBALXTIETCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)piperazin-1-yl]ethanol
• 别名: 2-{4-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl]piperazin-1-yl}ethanol

理论计算性质

JChem

• Log P: 0.6598324
• 摩尔折射率: 112.5211 cm^3
• 极化性: 38.90952 Å^3
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.593098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9630849
• LogD (pH = 7.4): -0.18831322

Provided by Chembridge

• Log P: 0.29
• LOG S: -1.1
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1