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

• ChemBase编号: 560220
• 分子式: C13H11N3O2S
• 平均质量: 273.31034
• 单一同位素质量: 273.05719761
• SMILES: c12c(=O)n(cnc1scc2)CC(c1cnccc1)O
• Canonical SMILES: OC(c1cccnc1)Cn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C13H11N3O2S/c17-11(9-2-1-4-14-6-9)7-16-8-15-12-10(13(16)18)3-5-19-12/h1-6,8,11,17H,7H2
• InChIKey: LKJUXFRMBIKYCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8244505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7142156
• LogD (pH = 7.4): 0.7705428
• Log P: 0.77132154
• 摩尔折射率: 72.48 cm^3
• 极化性: 26.71044 Å^3
• 极化表面积: 65.79 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: -0.14
• LOG S: -1.09
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3