2-amino-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 757297
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2c(c(nc(c2)c2cc(c(cc2)O)OC)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H19N5O2/c1-4-24-10-15(11(2)23-24)13-8-16(22-19(21)14(13)9-20)12-5-6-17(25)18(7-12)26-3/h5-8,10,25H,4H2,1-3H3,(H2,21,22)
• InChIKey: MDSQJSCMUUZZNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.998882
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5113897
• LogD (pH = 7.4): 2.5015686
• Log P: 2.5123038
• 摩尔折射率: 111.2246 cm^3
• 极化性: 39.613686 Å^3
• 极化表面积: 109.98 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: 2
• Log P: 2.54
• LOG S: -4.18
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 4