(2R)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide

• ChemBase编号: 616096
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)[C@@H](c1ccccc1)O
• Canonical SMILES: O=C([C@@H](c1ccccc1)O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H19N3O2/c1-11-10-12(2)19-14(18-11)8-9-17-16(21)15(20)13-6-4-3-5-7-13/h3-7,10,15,20H,8-9H2,1-2H3,(H,17,21)/t15-/m1/s1
• InChIKey: BQAULHVKVHEVCA-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
• IUPAC传统名: (2R)-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-hydroxy-2-phenylacetamide
• 别名: (2R)-N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-hydroxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.458966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2121538
• LogD (pH = 7.4): 1.2129027
• Log P: 1.2129161
• 摩尔折射率: 80.0927 cm^3
• 极化性: 30.84841 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -3.19
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5