3-(3-hydroxybutyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 569257
• 分子式: C11H14N2O2S
• 平均质量: 238.30606
• 单一同位素质量: 238.0775987
• SMILES: c12c(ncn(c1=O)CCC(O)C)sc(c2)C
• Canonical SMILES: CC(CCn1cnc2c(c1=O)cc(s2)C)O
• InChI: InChI=1S/C11H14N2O2S/c1-7(14)3-4-13-6-12-10-9(11(13)15)5-8(2)16-10/h5-7,14H,3-4H2,1-2H3
• InChIKey: DHWZPSCJLNZBOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxybutyl)-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-(3-hydroxybutyl)-6-methylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-(3-hydroxybutyl)-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.6213045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.325813
• LogD (pH = 7.4): 1.3271325
• Log P: 1.3271494
• 摩尔折射率: 64.6946 cm^3
• 极化性: 23.46904 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: 0.79
• LOG S: -1.62
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 3