3-[4-(2,7-dimethylquinoline-4-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 823701
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)C)N1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)c1cc(C)nc2c1ccc(c2)C
• InChI: InChI=1S/C21H20N6O/c1-14-3-4-16-17(12-15(2)25-18(16)11-14)21(28)27-9-7-26(8-10-27)20-19(13-22)23-5-6-24-20/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: XJOUBBFGQPAIQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,7-dimethylquinoline-4-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[4-(2,7-dimethylquinoline-4-carbonyl)piperazin-1-yl]pyrazine-2-carbonitrile
• 别名: 3-{4-[(2,7-dimethylquinolin-4-yl)carbonyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2037022
• LogD (pH = 7.4): 2.2128654
• Log P: 2.2129834
• 摩尔折射率: 106.3817 cm^3
• 极化性: 40.722862 Å^3
• 极化表面积: 86.01 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: 5
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.22
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 2