3-(1-hydroxy-3-methylbutan-2-yl)-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 445514
• 分子式: C12H16N2O2S
• 平均质量: 252.33264
• 单一同位素质量: 252.09324876
• SMILES: c12c(=O)n(cnc1c(cs2)C)C(C(C)C)CO
• Canonical SMILES: OCC(n1cnc2c(c1=O)scc2C)C(C)C
• InChI: InChI=1S/C12H16N2O2S/c1-7(2)9(4-15)14-6-13-10-8(3)5-17-11(10)12(14)16/h5-7,9,15H,4H2,1-3H3
• InChIKey: LTWPANZXTIIQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-hydroxy-3-methylbutan-2-yl)-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-(1-hydroxy-3-methylbutan-2-yl)-7-methylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-[1-(hydroxymethyl)-2-methylpropyl]-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.070347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9883085
• LogD (pH = 7.4): 1.988684
• Log P: 1.9886888
• 摩尔折射率: 69.4339 cm^3
• 极化性: 25.286898 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