2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 760348
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1ncc(nc1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C22H27N5O3/c1-3-4-10-26-11-12-27(22(30)21(26)29)19(17-8-6-5-7-9-17)20(28)25-15-18-14-23-16(2)13-24-18/h5-9,13-14,19H,3-4,10-12,15H2,1-2H3,(H,25,28)
• InChIKey: MCYCPXDLFQCBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.084035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50254285
• LogD (pH = 7.4): 0.50255704
• Log P: 0.50255805
• 摩尔折射率: 111.1039 cm^3
• 极化性: 43.063896 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.92
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8