4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

• ChemBase编号: 5465
• 分子式: C20H15N3O2S
• 平均质量: 361.417
• 单一同位素质量: 361.08849774
• SMILES: O=Cc1scc(n1)c1cc2c(cc1)c(ccn2)Nc1c(C)ccc(c1)O
• Canonical SMILES: O=Cc1scc(n1)c1ccc2c(c1)nccc2Nc1cc(O)ccc1C
• InChI: InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)
• InChIKey: VKQPTVJDZIILPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde
• IUPAC传统名: 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde
• 别名: 4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

登记号

• PubChem SID: 99444303; 160968893
• PubChem CID: 23644582

理论计算性质

JChem

• Acid pKa: 10.041622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7268603
• LogD (pH = 7.4): 4.7138104
• Log P: 4.8512907
• 摩尔折射率: 101.5082 cm^3
• 极化性: 40.693275 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.84
• LOG S: -5.32
• 溶解度: 1.73e-03 g/l

详细说明

DrugBank - DB07832

Drug information: experimental