3-{4-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 686096
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C20H20N6O2/c1-28-16-3-2-14-10-15(20(27)24-17(14)11-16)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: JNEZVDQIZYZJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.197284
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.061773166
• LogD (pH = 7.4): 1.3002425
• Log P: 1.402296
• 摩尔折射率: 107.4989 cm^3
• 极化性: 39.467834 Å^3
• 极化表面积: 94.38 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: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.24
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4