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

• ChemBase编号: 537996
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H26N6OS/c1-13-15-16(20(2)19-13)18-17(25-15)23-10-8-21(9-11-23)12-14(24)22-6-4-3-5-7-22/h3-12H2,1-2H3
• InChIKey: XAQIDTBXGVQIDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55994236
• LogD (pH = 7.4): 1.2684726
• Log P: 1.2918873
• 摩尔折射率: 110.6199 cm^3
• 极化性: 37.98425 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 1.78
• LOG S: -3.36
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3