2-[6-hydroxy-4-(quinoxalin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 711998
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: N1(c2c(C#N)cccn2)CC(CN(c2nc3c(nc2)cccc3)CC1)O
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC(C1)O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C19H18N6O/c20-10-14-4-3-7-21-19(14)25-9-8-24(12-15(26)13-25)18-11-22-16-5-1-2-6-17(16)23-18/h1-7,11,15,26H,8-9,12-13H2
• InChIKey: NPPJPELZNUTQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(quinoxalin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[6-hydroxy-4-(quinoxalin-2-yl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
• 别名: 2-(6-hydroxy-4-quinoxalin-2-yl-1,4-diazepan-1-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.482854
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.3406904
• LogD (pH = 7.4): 2.3423448
• Log P: 2.342366
• 摩尔折射率: 98.5818 cm^3
• 极化性: 37.955063 Å^3
• 极化表面积: 89.17 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: 1
• Log P: 0.2
• LOG S: -2.16
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 2