2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 510914
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(N2CCN(CC(=O)NCCc3ccc(cc3)OC)CC2)c(C#N)nccn1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C20H24N6O2/c1-28-17-4-2-16(3-5-17)6-7-23-19(27)15-25-10-12-26(13-11-25)20-18(14-21)22-8-9-24-20/h2-5,8-9H,6-7,10-13,15H2,1H3,(H,23,27)
• InChIKey: MJFXTWRYDGIWFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.110582
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7417373
• LogD (pH = 7.4): 1.0732565
• Log P: 1.0796483
• 摩尔折射率: 106.5203 cm^3
• 极化性: 40.376343 Å^3
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.93
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 7