3-{2-[(carbamoylmethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid

• ChemBase编号: 250785
• 分子式: C11H15N3O3S
• 平均质量: 269.3201
• 单一同位素质量: 269.08341236
• SMILES: c1(nc(c(c(n1)C)CCC(=O)O)C)SCC(=O)N
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1C)SCC(=O)N
• InChI: InChI=1S/C11H15N3O3S/c1-6-8(3-4-10(16)17)7(2)14-11(13-6)18-5-9(12)15/h3-5H2,1-2H3,(H2,12,15)(H,16,17)
• InChIKey: KNKGOMUVQLESIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(carbamoylmethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-[(carbamoylmethyl)sulfanyl]-4,6-dimethylpyrimidin-5-yl}propanoic acid
• 别名: 3-{2-[(2-amino-2-oxoethyl)thio]-4,6-dimethylpyrimidin-5-yl}propanoic acid

登记号

• MDL号: MFCD07687271
• PubChem SID: 164306695
• PubChem CID: 7131498

理论计算性质

• Acid pKa: 2.9801698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7216933
• LogD (pH = 7.4): -3.2341752
• Log P: -0.5578702
• 摩尔折射率: 68.5732 cm^3
• 极化性: 26.158783 Å^3
• 极化表面积: 106.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 109 - 111°C
• 疏水性(logP): -0.161

产品相关信息

• 纯度: 95%