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

• ChemBase编号: 621993
• 分子式: C15H22N2O2S
• 平均质量: 294.41238
• 单一同位素质量: 294.14019895
• SMILES: c12c(ncn(c1=O)C(CC(C)C)CO)sc(c2CC)C
• Canonical SMILES: OCC(n1cnc2c(c1=O)c(CC)c(s2)C)CC(C)C
• InChI: InChI=1S/C15H22N2O2S/c1-5-12-10(4)20-14-13(12)15(19)17(8-16-14)11(7-18)6-9(2)3/h8-9,11,18H,5-7H2,1-4H3
• InChIKey: CSWNMARFRJCHKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.478852
• LogD (pH = 7.4): 3.4792843
• Log P: 3.4792898
• 摩尔折射率: 83.145 cm^3
• 极化性: 30.714046 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.93
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 5