2-(2,3-dimethylphenyl)-6-(4-methylpiperazine-1-carbonyl)pyrazine

• ChemBase编号: 317974
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(c2c(c(ccc2)C)C)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)c1cccc(c1C)C
• InChI: InChI=1S/C18H22N4O/c1-13-5-4-6-15(14(13)2)16-11-19-12-17(20-16)18(23)22-9-7-21(3)8-10-22/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: FRSCMEXZTQZUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenyl)-6-(4-methylpiperazine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(2,3-dimethylphenyl)-6-(4-methylpiperazine-1-carbonyl)pyrazine
• 别名: 2-(2,3-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)carbonyl]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9976833
• LogD (pH = 7.4): 2.0649674
• Log P: 2.1287818
• 摩尔折射率: 91.1407 cm^3
• 极化性: 35.87754 Å^3
• 极化表面积: 49.33 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: 2.02
• LOG S: -3.19
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2