2-amino-4-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 601883
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(c2cc(c(c(c2)CC=C)O)OC)cc(nc1N)c1ncccc1)C#N
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1cc(nc(c1C#N)N)c1ccccn1
• InChI: InChI=1S/C21H18N4O2/c1-3-6-13-9-14(10-19(27-2)20(13)26)15-11-18(17-7-4-5-8-24-17)25-21(23)16(15)12-22/h3-5,7-11,26H,1,6H2,2H3,(H2,23,25)
• InChIKey: LAPXFMSFIZTFGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.623343
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.8615305
• LogD (pH = 7.4): 3.8379617
• Log P: 3.8630142
• 摩尔折射率: 104.7395 cm^3
• 极化性: 41.8655 Å^3
• 极化表面积: 105.05 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: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.71
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 5