N-methyl-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethane-1-sulfonamide

• ChemBase编号: 677242
• 分子式: C10H14N4O2S2
• 平均质量: 286.37376
• 单一同位素质量: 286.05581771
• SMILES: S(=O)(=O)(CCNc1c2c(nc(n1)C)scc2)NC
• Canonical SMILES: CNS(=O)(=O)CCNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C10H14N4O2S2/c1-7-13-9(8-3-5-17-10(8)14-7)12-4-6-18(15,16)11-2/h3,5,11H,4,6H2,1-2H3,(H,12,13,14)
• InChIKey: KXXCGUZNALNYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethane-1-sulfonamide
• IUPAC传统名: N-methyl-2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethanesulfonamide
• 别名: N-methyl-2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.600394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6363615
• LogD (pH = 7.4): 0.7699958
• Log P: 0.77202564
• 摩尔折射率: 72.2651 cm^3
• 极化性: 27.869095 Å^3
• 极化表面积: 83.98 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: 2
• Log P: 1.57
• LOG S: -2.63
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4