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

• ChemBase编号: 407971
• 分子式: C10H12N2O3S
• 平均质量: 240.27888
• 单一同位素质量: 240.05686325
• SMILES: c12c(=O)n(cnc1ccs2)CCOCCO
• Canonical SMILES: OCCOCCn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C10H12N2O3S/c13-3-5-15-4-2-12-7-11-8-1-6-16-9(8)10(12)14/h1,6-7,13H,2-5H2
• InChIKey: CTHDMAKWAPQDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-hydroxyethoxy)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(2-hydroxyethoxy)ethyl]thieno[3,2-d]pyrimidin-4-one
• 别名: 3-[2-(2-hydroxyethoxy)ethyl]thieno[3,2-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): 0.12395428
• LogD (pH = 7.4): 0.12421834
• Log P: 0.12422171
• 摩尔折射率: 62.0218 cm^3
• 极化性: 22.45841 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: -0.16
• LOG S: -2.13
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5