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

• ChemBase编号: 468091
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: c12c(ncn(c1=O)C(CO)CC)sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(cn2)C(CO)CC
• InChI: InChI=1S/C13H18N2O2S/c1-4-9(6-16)15-7-14-12-11(13(15)17)10(5-2)8(3)18-12/h7,9,16H,4-6H2,1-3H3
• InChIKey: QLTNQVWZDZOHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(1-hydroxybutan-2-yl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-ethyl-3-(1-hydroxybutan-2-yl)-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 5-ethyl-3-[1-(hydroxymethyl)propyl]-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.0787735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7473266
• LogD (pH = 7.4): 2.7476974
• Log P: 2.7477021
• 摩尔折射率: 73.9954 cm^3
• 极化性: 27.04788 Å^3
• 极化表面积: 52.9 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.93
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4