2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(2-fluoro-4,5-dimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 662934
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: c1(c2nc(c(c(c3c(cc(c(c3)OC)OC)F)c2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(cc1F)OC)c1cn(nc1C)C
• InChI: InChI=1S/C19H18FN5O2/c1-10-14(9-25(2)24-10)16-5-11(13(8-21)19(22)23-16)12-6-17(26-3)18(27-4)7-15(12)20/h5-7,9H,1-4H3,(H2,22,23)
• InChIKey: RVRIRJMATHIICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(2-fluoro-4,5-dimethoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-(2-fluoro-4,5-dimethoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(2-fluoro-4,5-dimethoxyphenyl)nicotinonitrile

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.35
• LOG S: -5.0
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.443705
• LogD (pH = 7.4): 2.444087
• Log P: 2.4440918
• 摩尔折射率: 111.1747 cm^3
• 极化性: 39.328 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.069527
• 质子受体: 6
• 质子供体: 1