2-amino-4-[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 863509
• 分子式: C21H16N6O
• 平均质量: 368.39134
• 单一同位素质量: 368.13855916
• SMILES: c1(c(c(nc(c1)c1ncccc1)N)C#N)c1c(n2nccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)c1cc(nc(c1C#N)N)c1ccccn1)n1cccn1
• InChI: InChI=1S/C21H16N6O/c1-28-14-6-7-20(27-10-4-9-25-27)16(11-14)15-12-19(18-5-2-3-8-24-18)26-21(23)17(15)13-22/h2-12H,1H3,(H2,23,26)
• InChIKey: YAUAXYWHXVTTSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.977303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1526508
• LogD (pH = 7.4): 3.1538124
• Log P: 3.1538274
• 摩尔折射率: 106.833 cm^3
• 极化性: 43.07263 Å^3
• 极化表面积: 102.64 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.83
• 极化表面积: 102.64 Å^2
• 可自由旋转的化学键: 4