methyl 2-tert-butyl-5-hydroxy-4-methylthieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase编号: 254058
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: c1(c(c2c(s1)nc(nc2C)C(C)(C)C)O)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1O)c(C)nc(n2)C(C)(C)C
• InChI: InChI=1S/C13H16N2O3S/c1-6-7-8(16)9(11(17)18-5)19-10(7)15-12(14-6)13(2,3)4/h16H,1-5H3
• InChIKey: WQMCYXKYMTWFAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-tert-butyl-5-hydroxy-4-methylthieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC传统名: methyl 2-tert-butyl-5-hydroxy-4-methylthieno[2,3-d]pyrimidine-6-carboxylate
• 别名: methyl 2-tert-butyl-5-hydroxy-4-methylthieno[2,3-d]pyrimidine-6-carboxylate

登记号

• MDL号: MFCD09413162
• PubChem SID: 164309968
• PubChem CID: 54726487

理论计算性质

• Acid pKa: 6.424305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.278102
• LogD (pH = 7.4): 3.4708526
• Log P: 4.3438125
• 摩尔折射率: 72.7236 cm^3
• 极化性: 28.200243 Å^3
• 极化表面积: 72.31 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

• 疏水性(logP): 2.33

产品相关信息

• 纯度: 95%