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

• ChemBase编号: 475440
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCCc1cc(ncn1)O
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCCc1ncnc(c1)O)C
• InChI: InChI=1S/C17H27N5O3/c1-12(2)4-7-22-8-6-19-17(25)14(22)10-16(24)18-5-3-13-9-15(23)21-11-20-13/h9,11-12,14H,3-8,10H2,1-2H3,(H,18,24)(H,19,25)(H,20,21,23)
• InChIKey: MKUFTBPJFNERHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.726809
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.673394
• LogD (pH = 7.4): -0.05353227
• Log P: 0.27830476
• 摩尔折射率: 94.2415 cm^3
• 极化性: 36.339985 Å^3
• 极化表面积: 107.45 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: 3
• Log P: -1.55
• LOG S: -1.73
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 8