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

• ChemBase编号: 367778
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: c12c(=O)n(cnc1scc2)CCN1CCNCC1
• Canonical SMILES: O=c1n(CCN2CCNCC2)cnc2c1ccs2
• InChI: InChI=1S/C12H16N4OS/c17-12-10-1-8-18-11(10)14-9-16(12)7-6-15-4-2-13-3-5-15/h1,8-9,13H,2-7H2
• InChIKey: QWXJWCHIBXLGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperazin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(piperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 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): -2.7456796
• LogD (pH = 7.4): -1.430643
• Log P: 0.37757194
• 摩尔折射率: 72.8363 cm^3
• 极化性: 27.061394 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: 0.07
• LOG S: -2.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3