2-amino-8-hydroxy-4-(pyridin-3-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase编号: 837869
• 分子式: C19H14N4O
• 平均质量: 314.34066
• 单一同位素质量: 314.11676109
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)c1cnccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccnc1)CCc1c2ccc(c1)O
• InChI: InChI=1S/C19H14N4O/c20-9-16-17(12-2-1-7-22-10-12)15-5-3-11-8-13(24)4-6-14(11)18(15)23-19(16)21/h1-2,4,6-8,10,24H,3,5H2,(H2,21,23)
• InChIKey: SDXPUNXTQQHPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-hydroxy-4-(pyridin-3-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC传统名: 2-amino-8-hydroxy-4-(pyridin-3-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• 别名: 2-amino-8-hydroxy-4-pyridin-3-yl-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.094996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0554736
• LogD (pH = 7.4): 3.0901697
• Log P: 3.0993814
• 摩尔折射率: 92.6412 cm^3
• 极化性: 36.862667 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.38
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 1