2-({5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methoxy)acetic acid

• ChemBase编号: 280091
• 分子式: C12H14N2O4S
• 平均质量: 282.31556
• 单一同位素质量: 282.06742794
• SMILES: c12c(sc(c2CC)C)nc([nH]c1=O)COCC(=O)O
• Canonical SMILES: CCc1c(C)sc2c1c(=O)[nH]c(n2)COCC(=O)O
• InChI: InChI=1S/C12H14N2O4S/c1-3-7-6(2)19-12-10(7)11(17)13-8(14-12)4-18-5-9(15)16/h3-5H2,1-2H3,(H,15,16)(H,13,14,17)
• InChIKey: OUMWJNPIBYBDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-ethyl-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methoxy)acetic acid
• IUPAC传统名: ({5-ethyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}methoxy)acetic acid
• 别名: [(5-ethyl-6-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methoxy]acetic acid

登记号

• MDL号: MFCD13342403
• PubChem SID: 180665622
• PubChem CID: 54595348

理论计算性质

• Acid pKa: 3.3774946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49142364
• LogD (pH = 7.4): -1.7907602
• Log P: 1.4574239
• 摩尔折射率: 70.8921 cm^3
• 极化性: 25.934525 Å^3
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 193 - 195°C
• 疏水性(logP): 1.285

产品相关信息

• 纯度: 95%