N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 569211
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)O)N)CC(C)(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1CC(C)(C)C)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C17H28N6O3/c1-17(2,3)10-23-7-6-20-16(26)11(23)8-14(24)19-5-4-13-21-12(18)9-15(25)22-13/h9,11H,4-8,10H2,1-3H3,(H,19,24)(H,20,26)(H3,18,21,22,25)
• InChIKey: FGWFRTDFVLVRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.061278
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.172918
• LogD (pH = 7.4): 0.3664424
• Log P: 0.6141738
• 摩尔折射率: 99.0084 cm^3
• 极化性: 37.492893 Å^3
• 极化表面积: 133.47 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: 6
• 质子供体: 4
• Log P: -1.19
• LOG S: -2.15
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 7