4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 638487
• 分子式: C12H20N6O2S2
• 平均质量: 344.4562
• 单一同位素质量: 344.10891591
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(S(=O)(=O)N(C)C)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C12H20N6O2S2/c1-9-10-11(16(4)14-9)13-12(21-10)17-5-7-18(8-6-17)22(19,20)15(2)3/h5-8H2,1-4H3
• InChIKey: USQWVHLOHXWQLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.03626528
• LogD (pH = 7.4): 0.036357984
• Log P: 0.03635917
• 摩尔折射率: 97.218 cm^3
• 极化性: 33.684967 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.19
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 1