N-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide

• ChemBase编号: 656477
• 分子式: C12H18N4O2S2
• 平均质量: 314.42692
• 单一同位素质量: 314.08711784
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCN(S(=O)(=O)C)C
• Canonical SMILES: Cc1sc2c(c1C)c(NCCN(S(=O)(=O)C)C)ncn2
• InChI: InChI=1S/C12H18N4O2S2/c1-8-9(2)19-12-10(8)11(14-7-15-12)13-5-6-16(3)20(4,17)18/h7H,5-6H2,1-4H3,(H,13,14,15)
• InChIKey: JRGYMFGXAPRIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]-N-methylmethanesulfonamide
• 别名: N-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 18.653774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.251283
• LogD (pH = 7.4): 1.2602029
• Log P: 1.2603178
• 摩尔折射率: 82.5111 cm^3
• 极化性: 31.44348 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: 2.41
• LOG S: -3.55
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4