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

• ChemBase编号: 512418
• 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(c1)c1cc(c(cc1)OC)O)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)O)OC)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H21N5O2/c1-5-25-12(3)19(11(2)24-25)16-9-14(15(10-21)20(22)23-16)13-6-7-18(27-4)17(26)8-13/h6-9,26H,5H2,1-4H3,(H2,22,23)
• InChIKey: OEDHKXUSUOZVTR-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-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-(3-hydroxy-4-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(3-hydroxy-4-methoxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.31987
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7106783
• LogD (pH = 7.4): 2.7066948
• Log P: 2.7118652
• 摩尔折射率: 116.3743 cm^3
• 极化性: 41.378555 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: 3.08
• LOG S: -4.75
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 4