methyl 2-tert-butyl-4-methyl-6-sulfanylpyrimidine-5-carboxylate

• ChemBase编号: 253958
• 分子式: C11H16N2O2S
• 平均质量: 240.32194
• 单一同位素质量: 240.09324876
• SMILES: n1c(c(c(nc1C(C)(C)C)C)C(=O)OC)S
• Canonical SMILES: COC(=O)c1c(C)nc(nc1S)C(C)(C)C
• InChI: InChI=1S/C11H16N2O2S/c1-6-7(9(14)15-5)8(16)13-10(12-6)11(2,3)4/h1-5H3,(H,12,13,16)
• InChIKey: NJBYIRTZFFOMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-tert-butyl-4-methyl-6-sulfanylpyrimidine-5-carboxylate
• IUPAC传统名: methyl 2-tert-butyl-4-methyl-6-sulfanylpyrimidine-5-carboxylate
• 别名: methyl 2-tert-butyl-4-mercapto-6-methylpyrimidine-5-carboxylate

登记号

• MDL号: MFCD09702187
• PubChem SID: 164309868
• PubChem CID: 17485407

理论计算性质

• Acid pKa: 7.400484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2854037
• LogD (pH = 7.4): 3.0050497
• Log P: 3.2906513
• 摩尔折射率: 65.9892 cm^3
• 极化性: 25.095066 Å^3
• 极化表面积: 52.08 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): 1.41

产品相关信息

• 纯度: 95%