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

• ChemBase编号: 635614
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c2c(cc(cc2)O)OC)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1OC)O)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H21N5O2/c1-5-25-12(3)19(11(2)24-25)17-9-15(16(10-21)20(22)23-17)14-7-6-13(26)8-18(14)27-4/h6-9,26H,5H2,1-4H3,(H2,22,23)
• InChIKey: IFOSUSFCUCKWCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.431669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7102847
• LogD (pH = 7.4): 2.6734989
• Log P: 2.7118652
• 摩尔折射率: 116.3743 cm^3
• 极化性: 41.38032 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: 3.23
• LOG S: -4.29
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 4