5-methyl-3-[2-(piperazin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 619090
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: c12c(=O)n(cnc1scc2C)CCN1CCNCC1
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)CCN1CCNCC1
• InChI: InChI=1S/C13H18N4OS/c1-10-8-19-12-11(10)13(18)17(9-15-12)7-6-16-4-2-14-3-5-16/h8-9,14H,2-7H2,1H3
• InChIKey: AXTUEILHGIULMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-(piperazin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-[2-(piperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-3-(2-piperazin-1-ylethyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2316031
• LogD (pH = 7.4): -0.9171723
• Log P: 0.89099336
• 摩尔折射率: 77.8775 cm^3
• 极化性: 28.81363 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.71
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3