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

• ChemBase编号: 362718
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1c(c(c(cc1)OC)OC)OC)C#N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1nc(N)c(c(c1)c1cnn(c1)C)C#N
• InChI: InChI=1S/C19H19N5O3/c1-24-10-11(9-22-24)13-7-15(23-19(21)14(13)8-20)12-5-6-16(25-2)18(27-4)17(12)26-3/h5-7,9-10H,1-4H3,(H2,21,23)
• InChIKey: FPVPBWUOSKTPMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.103046
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.012232
• LogD (pH = 7.4): 2.012347
• Log P: 2.0123484
• 摩尔折射率: 112.83 cm^3
• 极化性: 40.435383 Å^3
• 极化表面积: 108.21 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.59
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5