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

• ChemBase编号: 619952
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: c1(c2nc(c(c(c3cn(nc3)CC)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn(c1)CC)C)c1cnn(c1)C
• InChI: InChI=1S/C16H17N7/c1-4-23-9-11(6-20-23)14-10(2)15(12-7-19-22(3)8-12)21-16(18)13(14)5-17/h6-9H,4H2,1-3H3,(H2,18,21)
• InChIKey: XGSIZBIGCJUJFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7832361
• LogD (pH = 7.4): 1.7834489
• Log P: 1.7834517
• 摩尔折射率: 112.1336 cm^3
• 极化性: 35.07303 Å^3
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 98.34 Å^2
• 可自由旋转的化学键: 3