5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 251999
• 分子式: C13H15N3O4S
• 平均质量: 309.3409
• 单一同位素质量: 309.07832698
• SMILES: c12c(sc(c1C)C(=O)O)nc([nH]c2=O)CN1CCOCC1
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)CN1CCOCC1
• InChI: InChI=1S/C13H15N3O4S/c1-7-9-11(17)14-8(6-16-2-4-20-5-3-16)15-12(9)21-10(7)13(18)19/h2-6H2,1H3,(H,18,19)(H,14,15,17)
• InChIKey: NYUMVODRHGCRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid

登记号

• MDL号: MFCD07847874
• PubChem SID: 164307909
• PubChem CID: 9070874

理论计算性质

• Acid pKa: 2.7014296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6365129
• LogD (pH = 7.4): -2.7622223
• Log P: -0.25758925
• 摩尔折射率: 78.2406 cm^3
• 极化性: 28.646261 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 215 - 217°C
• 疏水性(logP): -1.954

产品相关信息

• 纯度: 95%