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

• ChemBase编号: 728613
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2c(c(nc(c3c(cc(cc3)OC)OC)c2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1nc(N)c(c(c1)c1cnn(c1C)C)C#N
• InChI: InChI=1S/C19H19N5O2/c1-11-16(10-22-24(11)2)14-8-17(23-19(21)15(14)9-20)13-6-5-12(25-3)7-18(13)26-4/h5-8,10H,1-4H3,(H2,21,23)
• InChIKey: GHERKDAUQAFRSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.114906
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3693287
• LogD (pH = 7.4): 2.369578
• Log P: 2.369581
• 摩尔折射率: 111.5165 cm^3
• 极化性: 39.689426 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.22
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 4