2-amino-8-hydroxy-4-(2-methyl-1H-imidazol-4-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile

• ChemBase编号: 774427
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: c12nc(c(c(c3nc([nH]c3)C)c1CCc1c2ccc(c1)O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]c(n1)C)CCc1c2ccc(c1)O
• InChI: InChI=1S/C18H15N5O/c1-9-21-8-15(22-9)16-13-4-2-10-6-11(24)3-5-12(10)17(13)23-18(20)14(16)7-19/h3,5-6,8,24H,2,4H2,1H3,(H2,20,23)(H,21,22)
• InChIKey: KEYSCAQZXSFKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-hydroxy-4-(2-methyl-1H-imidazol-4-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• IUPAC传统名: 2-amino-8-hydroxy-4-(2-methyl-1H-imidazol-4-yl)-5H,6H-benzo[h]quinoline-3-carbonitrile
• 别名: 2-amino-8-hydroxy-4-(2-methyl-1H-imidazol-4-yl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.091507
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8327882
• LogD (pH = 7.4): 2.657032
• Log P: 2.7074988
• 摩尔折射率: 91.8216 cm^3
• 极化性: 36.31033 Å^3
• 极化表面积: 111.61 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: 3
• Log P: 3.27
• LOG S: -5.1
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 1