6-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 443976
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2c3c(nccc3)c(cc2)C)CC1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C20H22N6O/c1-14-4-5-15(16-3-2-6-23-19(14)16)13-25-7-9-26(10-8-25)18-12-22-11-17(24-18)20(21)27/h2-6,11-12H,7-10,13H2,1H3,(H2,21,27)
• InChIKey: QIGMXIQTZIBKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• 别名: 6-{4-[(8-methylquinolin-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5244867
• LogD (pH = 7.4): 1.1989881
• Log P: 1.7195617
• 摩尔折射率: 104.8179 cm^3
• 极化性: 40.49273 Å^3
• 极化表面积: 88.24 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: 2.15
• LOG S: -3.68
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4