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

• ChemBase编号: 858977
• 分子式: C21H32N6O2
• 平均质量: 400.51778
• 单一同位素质量: 400.25867429
• SMILES: C(C(=O)N1CCN(c2nc(cnc2C)C)CC1)C1C(=O)NCCN1CC=C(C)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H32N6O2/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/h5,14,18H,6-13H2,1-4H3,(H,22,29)
• InChIKey: VGNIZIQXVIFQKU-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-methylbut-2-en-1-yl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(3-methylbut-2-en-1-yl)piperazin-2-one
• 别名: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-4-(3-methyl-2-buten-1-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.073721
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0111476
• LogD (pH = 7.4): -0.04614785
• Log P: 0.0020620243
• 摩尔折射率: 113.817 cm^3
• 极化性: 43.087246 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.42
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5