3-[2-(2-hydroxyethoxy)ethyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 668870
• 分子式: C12H16N2O3S
• 平均质量: 268.33204
• 单一同位素质量: 268.08816338
• SMILES: c12c(ncn(c1=O)CCOCCO)sc(c2C)C
• Canonical SMILES: Cc1c(C)sc2c1c(=O)n(CCOCCO)cn2
• InChI: InChI=1S/C12H16N2O3S/c1-8-9(2)18-11-10(8)12(16)14(7-13-11)3-5-17-6-4-15/h7,15H,3-6H2,1-2H3
• InChIKey: QJXCUSRGNCKPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyethoxy)ethyl]-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(2-hydroxyethoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-[2-(2-hydroxyethoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.121227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3167695
• LogD (pH = 7.4): 1.3170568
• Log P: 1.3170605
• 摩尔折射率: 71.4951 cm^3
• 极化性: 25.955956 Å^3
• 极化表面积: 62.13 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.83
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5