2-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 516401
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: c1(c(c(nc(c2cn(nc2)C)c1C)N)C#N)c1c(cc(c(c1)OC)O)Cl
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cc(OC)c(cc1Cl)O)C)c1cnn(c1)C
• InChI: InChI=1S/C18H16ClN5O2/c1-9-16(11-4-15(26-3)14(25)5-13(11)19)12(6-20)18(21)23-17(9)10-7-22-24(2)8-10/h4-5,7-8,25H,1-3H3,(H2,21,23)
• InChIKey: OEJTVNLONIGNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.196203
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1404092
• LogD (pH = 7.4): 3.0776749
• Log P: 3.1415918
• 摩尔折射率: 111.7305 cm^3
• 极化性: 39.630966 Å^3
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.64
• 极化表面积: 109.98 Å^2
• 可自由旋转的化学键: 3