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

• ChemBase编号: 456934
• 分子式: C17H27N5O4
• 平均质量: 365.42738
• 单一同位素质量: 365.20630437
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCc1nc(cc(n1)O)O
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1nc(O)cc(n1)O)C
• InChI: InChI=1S/C17H27N5O4/c1-11(2)4-7-22-8-6-19-17(26)12(22)9-14(23)18-5-3-13-20-15(24)10-16(25)21-13/h10-12H,3-9H2,1-2H3,(H,18,23)(H,19,26)(H2,20,21,24,25)
• InChIKey: CGYZEOISSFJBKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4,6-dihydroxy-2-pyrimidinyl)ethyl]-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.451069
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.92630005
• LogD (pH = 7.4): 0.696081
• Log P: 1.0285523
• 摩尔折射率: 96.5688 cm^3
• 极化性: 36.98518 Å^3
• 极化表面积: 127.68 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: 7
• 质子供体: 4
• Log P: -1.9
• LOG S: -1.55
• 极化表面积: 127.68 Å^2
• 可自由旋转的化学键: 8