N-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 415676
• 分子式: C12H19N5O2S2
• 平均质量: 329.44156
• 单一同位素质量: 329.09801687
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C12H19N5O2S2/c1-8-10-11(16(2)14-8)13-12(20-10)17-6-4-9(5-7-17)15-21(3,18)19/h9,15H,4-7H2,1-3H3
• InChIKey: WUWULPZGAJAJIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.524565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 9.7649713E-4
• LogD (pH = 7.4): 0.0010418416
• Log P: 0.0010719197
• 摩尔折射率: 93.1542 cm^3
• 极化性: 32.155827 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.1
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2