2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 819792
• 分子式: C10H17N5O2S2
• 平均质量: 303.40428
• 单一同位素质量: 303.08236681
• SMILES: c12c(c(nn2C)C)sc(n1)NCCS(=O)(=O)N(C)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCS(=O)(=O)N(C)C)C
• InChI: InChI=1S/C10H17N5O2S2/c1-7-8-9(15(4)13-7)12-10(18-8)11-5-6-19(16,17)14(2)3/h5-6H2,1-4H3,(H,11,12)
• InChIKey: WZCFMHLOOSENRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N,N-dimethylethanesulfonamide
• 别名: 2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 14.409373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26702324
• LogD (pH = 7.4): -0.2664969
• Log P: -0.26649013
• 摩尔折射率: 86.5079 cm^3
• 极化性: 29.213755 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.34
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4