N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxy-4-(methylsulfanyl)butanamide

• ChemBase编号: 692508
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCCc1nc(C)cc(n1)C)O
• InChI: InChI=1S/C13H21N3O2S/c1-9-8-10(2)16-12(15-9)4-6-14-13(18)11(17)5-7-19-3/h8,11,17H,4-7H2,1-3H3,(H,14,18)
• InChIKey: RXJFCRWCOHQZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxy-4-(methylsulfanyl)butanamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxy-4-(methylsulfanyl)butanamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxy-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 13.146552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45105627
• LogD (pH = 7.4): 0.4518079
• Log P: 0.4518183
• 摩尔折射率: 77.3174 cm^3
• 极化性: 29.862007 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.9
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7