2-[4-(4-methanesulfonylpiperazin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]ethan-1-amine

• ChemBase编号: 831888
• 分子式: C15H23N5O2S2
• 平均质量: 369.50542
• 单一同位素质量: 369.129317
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: NCCc1nc(N2CCN(CC2)S(=O)(=O)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H23N5O2S2/c1-10-11(2)23-15-13(10)14(17-12(18-15)4-5-16)19-6-8-20(9-7-19)24(3,21)22/h4-9,16H2,1-3H3
• InChIKey: OSODCRWKQLOENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methanesulfonylpiperazin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]ethan-1-amine
• IUPAC传统名: 2-[4-(4-methanesulfonylpiperazin-1-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]ethanamine
• 别名: (2-{5,6-dimethyl-4-[4-(methylsulfonyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3126593
• LogD (pH = 7.4): -0.15953851
• Log P: 1.8203747
• 摩尔折射率: 97.4604 cm^3
• 极化性: 37.676586 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.28
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 3