3-(1-hydroxy-3-methylbutan-2-yl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 531996
• 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(C(C)C)CO)sc(c2C)C
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(C)c(s2)C)C(C)C
• InChI: InChI=1S/C13H18N2O2S/c1-7(2)10(5-16)15-6-14-12-11(13(15)17)8(3)9(4)18-12/h6-7,10,16H,5H2,1-4H3
• InChIKey: SLPKPRQWDLRHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-3-methylbutan-2-yl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(1-hydroxy-3-methylbutan-2-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[1-(hydroxymethyl)-2-methylpropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6676543
• LogD (pH = 7.4): 2.6681006
• Log P: 2.6681063
• 摩尔折射率: 73.866 cm^3
• 极化性: 27.048035 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
• Acid pKa: 15.070386

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.82
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3