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

• ChemBase编号: 489880
• 分子式: C12H16N2O2S
• 平均质量: 252.33264
• 单一同位素质量: 252.09324876
• SMILES: n1(c(=O)c2c(nc1)scc2C)C(C(C)C)CO
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(C)cs2)C(C)C
• InChI: InChI=1S/C12H16N2O2S/c1-7(2)9(4-15)14-6-13-11-10(12(14)16)8(3)5-17-11/h5-7,9,15H,4H2,1-3H3
• InChIKey: SSRSTOURRROKAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0216417
• LogD (pH = 7.4): 2.0222378
• Log P: 2.0222454
• 摩尔折射率: 68.8097 cm^3
• 极化性: 25.294006 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: 1.52
• LOG S: -2.34
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3