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

• ChemBase编号: 754648
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c2nc(c(c(c3cn(c(c3)C#N)C)c2)C#N)N)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1nc(N)c(c(c1)c1cn(c(c1)C#N)C)C#N
• InChI: InChI=1S/C19H19N7/c1-4-5-26-12(2)17(10-23-26)18-7-15(16(9-21)19(22)24-18)13-6-14(8-20)25(3)11-13/h6-7,10-11H,4-5H2,1-3H3,(H2,22,24)
• InChIKey: XCKYVRDZDCHUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-methylpyrrol-3-yl)-6-(5-methyl-1-propylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.13208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.643724
• LogD (pH = 7.4): 2.643909
• Log P: 2.6439114
• 摩尔折射率: 113.1173 cm^3
• 极化性: 39.652077 Å^3
• 极化表面积: 109.24 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: 1
• Log P: 3.48
• LOG S: -4.96
• 极化表面积: 109.24 Å^2
• 可自由旋转的化学键: 4