5-methyl-4-{[2-(methylsulfamoyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 519992
• 分子式: C11H14N4O4S2
• 平均质量: 330.38326
• 单一同位素质量: 330.04564695
• SMILES: c1(c(c2c(s1)ncnc2NCCS(=O)(=O)NC)C)C(=O)O
• Canonical SMILES: CNS(=O)(=O)CCNc1ncnc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C11H14N4O4S2/c1-6-7-9(13-3-4-21(18,19)12-2)14-5-15-10(7)20-8(6)11(16)17/h5,12H,3-4H2,1-2H3,(H,16,17)(H,13,14,15)
• InChIKey: STXDKWKQGDLMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[2-(methylsulfamoyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-{[2-(methylsulfamoyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-({2-[(methylamino)sulfonyl]ethyl}amino)thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.405724
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.988175
• LogD (pH = 7.4): -3.1201165
• Log P: -0.17227738
• 摩尔折射率: 79.7222 cm^3
• 极化性: 30.338203 Å^3
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.35
• LOG S: -2.76
• 极化表面积: 121.28 Å^2
• 可自由旋转的化学键: 5