2-amino-4-(dimethyl-1,2-oxazol-4-yl)-6-(2-fluoro-4-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 359089
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: c1(c2c(onc2C)C)c(c(nc(c2c(cc(cc2)OC)F)c1)N)C#N
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(N)c(c(c1)c1c(C)noc1C)C#N
• InChI: InChI=1S/C18H15FN4O2/c1-9-17(10(2)25-23-9)13-7-16(22-18(21)14(13)8-20)12-5-4-11(24-3)6-15(12)19/h4-7H,1-3H3,(H2,21,22)
• InChIKey: BEVNPCMDOFLGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(dimethyl-1,2-oxazol-4-yl)-6-(2-fluoro-4-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(dimethyl-1,2-oxazol-4-yl)-6-(2-fluoro-4-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(3,5-dimethylisoxazol-4-yl)-6-(2-fluoro-4-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.044502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.737956
• LogD (pH = 7.4): 2.738009
• Log P: 2.7380097
• 摩尔折射率: 92.3998 cm^3
• 极化性: 35.98885 Å^3
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.16
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 3