2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 856615
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2nc(c(c(c2C)c2cc(c(cc2)OCC)CO)C#N)N)cn(nc1)C
• Canonical SMILES: CCOc1ccc(cc1CO)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C20H21N5O2/c1-4-27-17-6-5-13(7-14(17)11-26)18-12(2)19(15-9-23-25(3)10-15)24-20(22)16(18)8-21/h5-7,9-10,26H,4,11H2,1-3H3,(H2,22,24)
• InChIKey: FGFGIVSSUVOMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.621693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.429807
• LogD (pH = 7.4): 2.4305608
• Log P: 2.4305706
• 摩尔折射率: 116.5093 cm^3
• 极化性: 41.468674 Å^3
• 极化表面积: 109.98 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: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.16
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 5