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

• ChemBase编号: 782215
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)c1cnc(nc1)CC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)CC)CCc1c2ccc(c1)O
• InChI: InChI=1S/C20H17N5O/c1-2-17-23-9-12(10-24-17)18-15-5-3-11-7-13(26)4-6-14(11)19(15)25-20(22)16(18)8-21/h4,6-7,9-10,26H,2-3,5H2,1H3,(H2,22,25)
• InChIKey: BTNBWVNGKLWSHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.094258
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.6191747
• LogD (pH = 7.4): 3.6112862
• Log P: 3.6199515
• 摩尔折射率: 100.7137 cm^3
• 极化性: 39.555466 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