3-{4-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 687294
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C20H20N6O/c1-14-2-3-15-11-16(20(27)24-17(15)10-14)13-25-6-8-26(9-7-25)19-18(12-21)22-4-5-23-19/h2-5,10-11H,6-9,13H2,1H3,(H,24,27)
• InChIKey: JWYUQOUYLDQZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[(2-hydroxy-7-methylquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.696961
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0274434
• LogD (pH = 7.4): 2.6634288
• Log P: 3.01591
• 摩尔折射率: 103.7555 cm^3
• 极化性: 40.096222 Å^3
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.74
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 3