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

• ChemBase编号: 603840
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C16H24N6OS/c1-12-14-15(19(2)18-12)17-16(24-14)22-9-7-20(8-10-22)11-13(23)21-5-3-4-6-21/h3-11H2,1-2H3
• InChIKey: FARPMTHJZFRTRT-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-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1,3-dimethyl-5-[4-(2-oxo-2-pyrrolidin-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): 0.092702836
• LogD (pH = 7.4): 0.8224048
• Log P: 0.8473186
• 摩尔折射率: 106.0189 cm^3
• 极化性: 36.149265 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: 1.21
• LOG S: -2.77
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3