1-(2-methanesulfonylethyl)-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 650548
• 分子式: C14H20N4O2S2
• 平均质量: 340.4642
• 单一同位素质量: 340.1027679
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C14H20N4O2S2/c1-11-15-12-3-9-21-13(12)14(16-11)18-6-4-17(5-7-18)8-10-22(2,19)20/h3,9H,4-8,10H2,1-2H3
• InChIKey: TWNTTYXKHRHIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(2-methanesulfonylethyl)-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• 别名: 2-methyl-4-{4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8926357
• LogD (pH = 7.4): 1.2229903
• Log P: 1.2290357
• 摩尔折射率: 89.1744 cm^3
• 极化性: 35.49188 Å^3
• 极化表面积: 66.4 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.36
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4