2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 349298
• 分子式: C21H16N4O
• 平均质量: 340.37794
• 单一同位素质量: 340.13241115
• SMILES: c1(c(nc(cc1c1ccc(C#CCCO)cc1)c1ncccc1)N)C#N
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1cc(nc(c1C#N)N)c1ccccn1
• InChI: InChI=1S/C21H16N4O/c22-14-18-17(16-9-7-15(8-10-16)5-2-4-12-26)13-20(25-21(18)23)19-6-1-3-11-24-19/h1,3,6-11,13,26H,4,12H2,(H2,23,25)
• InChIKey: CRRUZLDAXJVAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-(pyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.5961485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2196703
• LogD (pH = 7.4): 3.220821
• Log P: 3.2208354
• 摩尔折射率: 99.2109 cm^3
• 极化性: 40.3664 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.98
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 5