2-amino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 391876
• 分子式: C20H16N4O
• 平均质量: 328.36724
• 单一同位素质量: 328.13241115
• SMILES: c1(c(cc(nc1N)c1cnccc1)c1cc(c(cc1)O)CC=C)C#N
• Canonical SMILES: C=CCc1cc(ccc1O)c1cc(nc(c1C#N)N)c1cccnc1
• InChI: InChI=1S/C20H16N4O/c1-2-4-14-9-13(6-7-19(14)25)16-10-18(15-5-3-8-23-12-15)24-20(22)17(16)11-21/h2-3,5-10,12,25H,1,4H2,(H2,22,24)
• InChIKey: ILFIOLWIWGGFPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.137467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6104956
• LogD (pH = 7.4): 3.5620248
• Log P: 3.6348352
• 摩尔折射率: 98.6483 cm^3
• 极化性: 39.382492 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.33
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 4