2-amino-4-(2-methyl-1,3-oxazol-4-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 597690
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c(c2nc(oc2)C)cc(nc1N)c1c(c(c(cc1)OC)OC)OC)C#N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1nc(N)c(c(c1)c1coc(n1)C)C#N
• InChI: InChI=1S/C19H18N4O4/c1-10-22-15(9-27-10)12-7-14(23-19(21)13(12)8-20)11-5-6-16(24-2)18(26-4)17(11)25-3/h5-7,9H,1-4H3,(H2,21,23)
• InChIKey: OTBFHEBDEYXTGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methyl-1,3-oxazol-4-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methyl-1,3-oxazol-4-yl)-6-(2,3,4-trimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-methyl-1,3-oxazol-4-yl)-6-(2,3,4-trimethoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.893616
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0352817
• LogD (pH = 7.4): 2.0352948
• Log P: 2.0352948
• 摩尔折射率: 98.7047 cm^3
• 极化性: 39.61266 Å^3
• 极化表面积: 116.42 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.56
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 5