3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(3-methylbutyl)piperazin-2-one

• ChemBase编号: 582679
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: C(C(=O)N1CCN(c2nc(cnc2C)C)CC1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H34N6O2/c1-15(2)5-7-25-8-6-22-21(29)18(25)13-19(28)26-9-11-27(12-10-26)20-17(4)23-14-16(3)24-20/h14-15,18H,5-13H2,1-4H3,(H,22,29)
• InChIKey: HOFLBBNXIZAXOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(3-methylbutyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(3-methylbutyl)piperazin-2-one
• 别名: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-4-(3-methylbutyl)-2-piperazinone

理论计算性质

Provided by Chembridge

• LOG S: -2.42
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.92

JChem

• 摩尔折射率: 113.121 cm^3
• 极化性: 43.331573 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.106613
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.633955
• LogD (pH = 7.4): -0.044268653
• Log P: 0.25173405