2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-7-hydroxy-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase编号: 817786
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2c3c(nc(c2C#N)N)c2c(CC3)c(O)ccc2)n(c(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(n1C)C)CCc1c2cccc1O
• InChI: InChI=1S/C19H17N5O/c1-10-22-9-15(24(10)2)17-13-7-6-11-12(4-3-5-16(11)25)18(13)23-19(21)14(17)8-20/h3-5,9,25H,6-7H2,1-2H3,(H2,21,23)
• InChIKey: KUWZTSCYSIHBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-7-hydroxy-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,3-dimethylimidazol-4-yl)-7-hydroxy-5H,6H-benzo[h]quinoline-3-carbonitrile
• 别名: 2-amino-4-(1,2-dimethyl-1H-imidazol-5-yl)-7-hydroxy-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.65877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6026694
• LogD (pH = 7.4): 2.3896203
• Log P: 2.4653256
• 摩尔折射率: 96.9678 cm^3
• 极化性: 38.065273 Å^3
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.41
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 1