2-amino-7-hydroxy-4-(pyridin-4-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase编号: 694454
• 分子式: C19H14N4O
• 平均质量: 314.34066
• 单一同位素质量: 314.11676109
• SMILES: c12nc(c(c(c1CCc1c2cccc1O)c1ccncc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccncc1)CCc1c2cccc1O
• InChI: InChI=1S/C19H14N4O/c20-10-15-17(11-6-8-22-9-7-11)14-5-4-12-13(2-1-3-16(12)24)18(14)23-19(15)21/h1-3,6-9,24H,4-5H2,(H2,21,23)
• InChIKey: ITLIOKJIQAFZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-hydroxy-4-(pyridin-4-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC传统名: 2-amino-7-hydroxy-4-(pyridin-4-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• 别名: 2-amino-7-hydroxy-4-pyridin-4-yl-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.658874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.059642
• LogD (pH = 7.4): 3.096481
• Log P: 3.0993814
• 摩尔折射率: 92.6412 cm^3
• 极化性: 36.864273 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: 3.53
• LOG S: -5.3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 1