2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 119925
• 分子式: C11H17N3O2S
• 平均质量: 255.33658
• 单一同位素质量: 255.1041478
• SMILES: c1(nc(cc(n1)C)C)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C11H17N3O2S/c1-7-6-8(2)13-11(12-7)14-9(10(15)16)4-5-17-3/h6,9H,4-5H2,1-3H3,(H,15,16)(H,12,13,14)
• InChIKey: OWIFURCXKBFSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butanoic acid
• 别名: 2-((4,6-dimethylpyrimidin-2-yl)amino)-4-(methylthio)butanoic acid

登记号

• PubChem SID: 162108033
• PubChem CID: 42648449

理论计算性质

• Acid pKa: 3.719161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.59469795
• LogD (pH = 7.4): -2.0469248
• Log P: -0.271696
• 摩尔折射率: 69.7123 cm^3
• 极化性: 26.02188 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true