2-amino-4-(1-methyl-1H-pyrazol-4-yl)-6-(4-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 601431
• 分子式: C17H15N5
• 平均质量: 289.3345
• 单一同位素质量: 289.13274551
• SMILES: c1(c(c2cn(nc2)C)cc(nc1N)c1ccc(cc1)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C17H15N5/c1-11-3-5-12(6-4-11)16-7-14(13-9-20-22(2)10-13)15(8-18)17(19)21-16/h3-7,9-10H,1-2H3,(H2,19,21)
• InChIKey: GXRMVJJTNGXJJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.19076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9983673
• LogD (pH = 7.4): 2.9987783
• Log P: 2.9987836
• 摩尔折射率: 98.4816 cm^3
• 极化性: 34.71761 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.33
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2