3-(2-hydroxy-1-phenylethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 389982
• 分子式: C14H12N2O2S
• 平均质量: 272.32228
• 单一同位素质量: 272.06194863
• SMILES: n1(c(=O)c2c(nc1)scc2)C(c1ccccc1)CO
• Canonical SMILES: OCC(n1cnc2c(c1=O)ccs2)c1ccccc1
• InChI: InChI=1S/C14H12N2O2S/c17-8-12(10-4-2-1-3-5-10)16-9-15-13-11(14(16)18)6-7-19-13/h1-7,9,12,17H,8H2
• InChIKey: MNCBYNFDLWQKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-1-phenylethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(2-hydroxy-1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
• 别名: 3-(2-hydroxy-1-phenylethyl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.985736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.988355
• LogD (pH = 7.4): 1.9889859
• Log P: 1.988994
• 摩尔折射率: 74.6369 cm^3
• 极化性: 27.57677 Å^3
• 极化表面积: 52.9 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.28
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3