4-[(5-methylfuran-2-yl)methyl]-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 742397
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1cnccn1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26N6O3/c1-15-2-3-16(29-15)14-26-7-6-23-20(28)17(26)12-19(27)25-10-8-24(9-11-25)18-13-21-4-5-22-18/h2-5,13,17H,6-12,14H2,1H3,(H,23,28)
• InChIKey: AHSBEIMORCNCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methylfuran-2-yl)methyl]-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(5-methylfuran-2-yl)methyl]-3-{2-oxo-2-[4-(pyrazin-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-[(5-methyl-2-furyl)methyl]-3-{2-oxo-2-[4-(2-pyrazinyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.563484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3194448
• LogD (pH = 7.4): -0.6580015
• Log P: -0.63764334
• 摩尔折射率: 107.669 cm^3
• 极化性: 40.69684 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: 0.27
• LOG S: -1.47
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 5