3-{4-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 407191
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(=O)CN2CCN(c3c(C#N)nccn3)CC2)c2c(cc(cc2)C)CCC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C21H24N6O/c1-16-4-5-19-17(13-16)3-2-8-27(19)20(28)15-25-9-11-26(12-10-25)21-18(14-22)23-6-7-24-21/h4-7,13H,2-3,8-12,15H2,1H3
• InChIKey: ZKCAUMGHLIDWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 17.54668
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6977555
• LogD (pH = 7.4): 2.0953202
• Log P: 2.1036983
• 摩尔折射率: 108.3156 cm^3
• 极化性: 40.712803 Å^3
• 极化表面积: 76.36 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.93
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3