N-methyl-N-[2-({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 558252
• 分子式: C11H16N4O2S2
• 平均质量: 300.40034
• 单一同位素质量: 300.07146777
• SMILES: S(=O)(=O)(N(CCNc1c2c(nc(n1)C)scc2)C)C
• Canonical SMILES: Cc1nc(NCCN(S(=O)(=O)C)C)c2c(n1)scc2
• InChI: InChI=1S/C11H16N4O2S2/c1-8-13-10(9-4-7-18-11(9)14-8)12-5-6-15(2)19(3,16)17/h4,7H,5-6H2,1-3H3,(H,12,13,14)
• InChIKey: QLDWTPDLPCPGET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.058043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.75785816
• LogD (pH = 7.4): 0.8916054
• Log P: 0.8936112
• 摩尔折射率: 77.038 cm^3
• 极化性: 29.697556 Å^3
• 极化表面积: 75.19 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: 2.37
• LOG S: -3.42
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4