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

• ChemBase编号: 856753
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c12nc(c(c(c1CCc1c2cccc1O)c1cnc(nc1)CC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)CC)CCc1c2cccc1O
• InChI: InChI=1S/C20H17N5O/c1-2-17-23-9-11(10-24-17)18-14-7-6-12-13(4-3-5-16(12)26)19(14)25-20(22)15(18)8-21/h3-5,9-10,26H,2,6-7H2,1H3,(H2,22,25)
• InChIKey: VYUYEWUCCBGMIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.658733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.61945
• LogD (pH = 7.4): 3.6175683
• Log P: 3.6199515
• 摩尔折射率: 100.7137 cm^3
• 极化性: 39.559254 Å^3
• 极化表面积: 108.71 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: 2
• Log P: 3.38
• LOG S: -5.38
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 2