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

• ChemBase编号: 741290
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c12c(ncn(c1=O)CCN1CCNCC1)sc(c2)CC
• Canonical SMILES: CCc1cc2c(s1)ncn(c2=O)CCN1CCNCC1
• InChI: InChI=1S/C14H20N4OS/c1-2-11-9-12-13(20-11)16-10-18(14(12)19)8-7-17-5-3-15-4-6-17/h9-10,15H,2-8H2,1H3
• InChIKey: PBJJLCCOISGRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[2-(piperazin-1-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-ethyl-3-[2-(piperazin-1-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 6-ethyl-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): -1.6552478
• LogD (pH = 7.4): -0.34041226
• Log P: 1.4680014
• 摩尔折射率: 82.4166 cm^3
• 极化性: 30.653059 Å^3
• 极化表面积: 47.94 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: 1.09
• LOG S: -2.27
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4