2-amino-4-{2-[2-(dimethylamino)ethoxy]phenyl}-6-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 465793
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(cc(nc1N)c1ccc(cc1)O)c1c(OCCN(C)C)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCCN(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C22H22N4O2/c1-26(2)11-12-28-21-6-4-3-5-17(21)18-13-20(25-22(24)19(18)14-23)15-7-9-16(27)10-8-15/h3-10,13,27H,11-12H2,1-2H3,(H2,24,25)
• InChIKey: JYYICFZIKQHYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-[2-(dimethylamino)ethoxy]phenyl}-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{2-[2-(dimethylamino)ethoxy]phenyl}-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{2-[2-(dimethylamino)ethoxy]phenyl}-6-(4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.187785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.57182646
• LogD (pH = 7.4): 2.2602758
• Log P: 3.1359792
• 摩尔折射率: 111.0002 cm^3
• 极化性: 44.547974 Å^3
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.37
• LOG S: -3.48
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 6