2-amino-4-(4-methoxy-3-methylphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 496702
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c(cc(nc1N)c1ncccc1)c1cc(c(cc1)OC)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)C)OC)c1ccccn1
• InChI: InChI=1S/C19H16N4O/c1-12-9-13(6-7-18(12)24-2)14-10-17(16-5-3-4-8-22-16)23-19(21)15(14)11-20/h3-10H,1-2H3,(H2,21,23)
• InChIKey: JICYSCNERIUQRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-methoxy-3-methylphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-methoxy-3-methylphenyl)-6-(pyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(4-methoxy-3-methylphenyl)-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.050322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.580256
• LogD (pH = 7.4): 3.5814154
• Log P: 3.5814302
• 摩尔折射率: 93.5125 cm^3
• 极化性: 37.770123 Å^3

Provided by Chembridge

• 极化表面积: 84.82 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.8