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

• ChemBase编号: 829939
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: c1(c2nc(c(c(c2)c2nc[nH]c2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)c1nc(N)c(c(c1)c1c[nH]cn1)C#N)C
• InChI: InChI=1S/C16H17N7/c1-3-4-23-8-13(10(2)22-23)14-5-11(15-7-19-9-20-15)12(6-17)16(18)21-14/h5,7-9H,3-4H2,1-2H3,(H2,18,21)(H,19,20)
• InChIKey: NIONJOCFWCJTRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1127615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3261021
• LogD (pH = 7.4): 1.7522206
• Log P: 1.7634431
• 摩尔折射率: 99.8873 cm^3
• 极化性: 35.162785 Å^3
• 极化表面积: 109.2 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: 2.86
• LOG S: -4.15
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 4