(2S)-2-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-phenylacetamide

• ChemBase编号: 595067
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: [nH]1c(nc(cc1=O)C)CCNC(=O)[C@H](c1ccccc1)O
• Canonical SMILES: O=C([C@H](c1ccccc1)O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C15H17N3O3/c1-10-9-13(19)18-12(17-10)7-8-16-15(21)14(20)11-5-3-2-4-6-11/h2-6,9,14,20H,7-8H2,1H3,(H,16,21)(H,17,18,19)/t14-/m0/s1
• InChIKey: XLDPCVGLGSJUAV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-phenylacetamide
• IUPAC传统名: (2S)-2-hydroxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-2-phenylacetamide
• 别名: (2S)-2-hydroxy-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 9.246769
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0561945
• LogD (pH = 7.4): -0.061533798
• Log P: -0.056100387
• 摩尔折射率: 78.7318 cm^3
• 极化性: 29.711893 Å^3
• 极化表面积: 90.79 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: 3
• Log P: 0.3
• LOG S: -2.86
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5