3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one

• ChemBase编号: 866298
• 分子式: C22H30N6O3
• 平均质量: 426.512
• 单一同位素质量: 426.23793885
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H30N6O3/c1-15-13-24-17(3)21(25-15)27-10-8-26(9-11-27)20(29)12-19-22(30)23-6-7-28(19)14-18-5-4-16(2)31-18/h4-5,13,19H,6-12,14H2,1-3H3,(H,23,30)
• InChIKey: OHXWGIVSTGRNJI-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-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]-2-oxoethyl}-4-[(5-methyl-2-furyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.58904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0571612
• LogD (pH = 7.4): -0.39526618
• Log P: -0.374903
• 摩尔折射率: 116.852 cm^3
• 极化性: 44.21605 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: 1.27
• LOG S: -2.43
• 极化表面积: 94.81 Å^2
• 可自由旋转的化学键: 5