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

• ChemBase编号: 472436
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c12nc(c(c(c1CCc1c2ccc(c1)O)c1cnc(nc1)OC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CCc1c2ccc(c1)O
• InChI: InChI=1S/C19H15N5O2/c1-26-19-22-8-11(9-23-19)16-14-4-2-10-6-12(25)3-5-13(10)17(14)24-18(21)15(16)7-20/h3,5-6,8-9,25H,2,4H2,1H3,(H2,21,24)
• InChIKey: VHOXVLDCLXXBEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.094284
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.9139292
• LogD (pH = 7.4): 2.9060113
• Log P: 2.914658
• 摩尔折射率: 97.8716 cm^3
• 极化性: 38.449352 Å^3
• 极化表面积: 117.94 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: 6
• 质子供体: 2
• Log P: 3.12
• LOG S: -5.18
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 2