3-[4-(2,3,5,6-tetramethylbenzoyl)piperazin-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 411530
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CCN(c3c(C#N)nccn3)CC2)c(c(cc(c1C)C)C)C
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C20H23N5O/c1-13-11-14(2)16(4)18(15(13)3)20(26)25-9-7-24(8-10-25)19-17(12-21)22-5-6-23-19/h5-6,11H,7-10H2,1-4H3
• InChIKey: FFGLRWHRKGIBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,3,5,6-tetramethylbenzoyl)piperazin-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[4-(2,3,5,6-tetramethylbenzoyl)piperazin-1-yl]pyrazine-2-carbonitrile
• 别名: 3-[4-(2,3,5,6-tetramethylbenzoyl)piperazin-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4642224
• LogD (pH = 7.4): 3.4642227
• Log P: 3.4642227
• 摩尔折射率: 102.9925 cm^3
• 极化性: 37.6406 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.58
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 2