2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 570656
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c2nc(c(c(c2)c2cc(c(cc2)OC)COC)C#N)N)c(nn(c1)C)C
• Canonical SMILES: COCc1cc(ccc1OC)c1cc(nc(c1C#N)N)c1cn(nc1C)C
• InChI: InChI=1S/C20H21N5O2/c1-12-17(10-25(2)24-12)18-8-15(16(9-21)20(22)23-18)13-5-6-19(27-4)14(7-13)11-26-3/h5-8,10H,11H2,1-4H3,(H2,22,23)
• InChIKey: XXJHTZDATXRNNE-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-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[4-methoxy-3-(methoxymethyl)phenyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.180998
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3343265
• LogD (pH = 7.4): 2.3348315
• Log P: 2.334838
• 摩尔折射率: 116.0622 cm^3
• 极化性: 41.54173 Å^3
• 极化表面积: 98.98 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: 1
• Log P: 2.79
• LOG S: -4.5
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 5