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

• ChemBase编号: 663702
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1nc(N)cc(n1)O)C
• InChI: InChI=1S/C17H28N6O3/c1-11(2)4-7-23-8-6-20-17(26)12(23)9-15(24)19-5-3-14-21-13(18)10-16(25)22-14/h10-12H,3-9H2,1-2H3,(H,19,24)(H,20,26)(H3,18,21,22,25)
• InChIKey: JMSFBYPTYIPXNJ-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-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.060137
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.4281025
• LogD (pH = 7.4): 0.19553103
• Log P: 0.5272899
• 摩尔折射率: 99.2883 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.01
• LOG S: -2.31
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 8