N-(4-{[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 495807
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(N2CCN(Cc3ccc(NC(=O)C)cc3)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C18H20N6O/c1-14(25)22-16-4-2-15(3-5-16)13-23-8-10-24(11-9-23)18-17(12-19)20-6-7-21-18/h2-7H,8-11,13H2,1H3,(H,22,25)
• InChIKey: OGKHPWUDHSCCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17189547
• LogD (pH = 7.4): 1.1592053
• Log P: 1.291652
• 摩尔折射率: 97.3616 cm^3
• 极化性: 35.994793 Å^3
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.51
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 4