2-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-(3-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 451965
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(N2CCN(CC(=O)Nc3c(c(F)ccc3)C)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)CC(=O)Nc1cccc(c1C)F
• InChI: InChI=1S/C18H19FN6O/c1-13-14(19)3-2-4-15(13)23-17(26)12-24-7-9-25(10-8-24)18-16(11-20)21-5-6-22-18/h2-6H,7-10,12H2,1H3,(H,23,26)
• InChIKey: DIKKDNFVABSBQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.178414
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6963941
• LogD (pH = 7.4): 1.89466
• Log P: 1.897877
• 摩尔折射率: 97.5055 cm^3
• 极化性: 35.623066 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: 0.9
• LOG S: -2.81
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 4