2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 518190
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(c2nc(c(c(c2C)c2ccc(C#CCO)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: OCC#Cc1ccc(cc1)c1c(C#N)c(N)nc(c1C)c1cnn(c1)C
• InChI: InChI=1S/C20H17N5O/c1-13-18(15-7-5-14(6-8-15)4-3-9-26)17(10-21)20(22)24-19(13)16-11-23-25(2)12-16/h5-8,11-12,26H,9H2,1-2H3,(H2,22,24)
• InChIKey: NKWOFJBDTUBJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.115786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7045705
• LogD (pH = 7.4): 2.7052689
• Log P: 2.705278
• 摩尔折射率: 110.9294 cm^3
• 极化性: 39.712616 Å^3
• 极化表面积: 100.75 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.82
• 极化表面积: 100.75 Å^2
• 可自由旋转的化学键: 4