2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(quinolin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 756616
• 分子式: C22H16N4O2
• 平均质量: 368.38804
• 单一同位素质量: 368.12732577
• SMILES: c1(c(c(nc(c1)c1cc(c(cc1)O)OC)N)C#N)c1c2c(nccc2)ccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc2c1cccn2)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C22H16N4O2/c1-28-21-10-13(7-8-20(21)27)19-11-16(17(12-23)22(24)26-19)14-4-2-6-18-15(14)5-3-9-25-18/h2-11,27H,1H3,(H2,24,26)
• InChIKey: BFRSNKOLZJTJHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(quinolin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(quinolin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-quinolin-5-ylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.000359
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7263124
• LogD (pH = 7.4): 3.7428727
• Log P: 3.7539203
• 摩尔折射率: 106.9024 cm^3
• 极化性: 44.152596 Å^3
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.94
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 3