4-methoxy-N-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]benzene-1-sulfonamide

• ChemBase编号: 390667
• 分子式: C16H18N4O3S2
• 平均质量: 378.46912
• 单一同位素质量: 378.08203246
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCNc1c2c(nc(n1)C)scc2
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H18N4O3S2/c1-11-19-15(14-7-10-24-16(14)20-11)17-8-9-18-25(21,22)13-5-3-12(23-2)4-6-13/h3-7,10,18H,8-9H2,1-2H3,(H,17,19,20)
• InChIKey: YXAKSPGRMMRPMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methoxy-N-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]benzenesulfonamide
• 别名: 4-methoxy-N-{2-[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.449592
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.320184
• LogD (pH = 7.4): 2.4531655
• Log P: 2.4555202
• 摩尔折射率: 98.7535 cm^3
• 极化性: 38.069653 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.9
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6