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

• ChemBase编号: 406175
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C15H20N6O3/c1-10-7-16-11(2)14(18-10)20-5-3-19(4-6-20)13(23)9-21-12(22)8-17-15(21)24/h7H,3-6,8-9H2,1-2H3,(H,17,24)
• InChIKey: GECDEUXWDQPHGI-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}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.760729
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9486235
• LogD (pH = 7.4): -1.9480846
• Log P: -1.9480587
• 摩尔折射率: 85.3743 cm^3
• 极化性: 32.08136 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.07
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3