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

• ChemBase编号: 565233
• 分子式: C21H28N6O3
• 平均质量: 412.48542
• 单一同位素质量: 412.22228879
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1nc(C)cnc1C)Cc1cocc1
• InChI: InChI=1S/C21H28N6O3/c1-15-12-23-16(2)20(24-15)26-8-6-25(7-9-26)19(28)11-18-21(29)22-4-5-27(18)13-17-3-10-30-14-17/h3,10,12,14,18H,4-9,11,13H2,1-2H3,(H,22,29)
• InChIKey: LFMPUYSSWNENRY-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-(furan-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(furan-3-ylmethyl)piperazin-2-one
• 别名: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-4-(3-furylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.490608
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0466892
• LogD (pH = 7.4): -0.50827885
• Log P: -0.49446544
• 摩尔折射率: 111.8248 cm^3
• 极化性: 42.45515 Å^3
• 极化表面积: 94.81 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.47
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 5