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

• ChemBase编号: 391901
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2nc(c(c(c3c(nc([nH]3)CC)C)c2)C#N)N)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)c1nc(N)c(c(c1)c1[nH]c(nc1C)CC)C#N
• InChI: InChI=1S/C19H23N7/c1-5-7-26-10-15(11(3)25-26)16-8-13(14(9-20)19(21)23-16)18-12(4)22-17(6-2)24-18/h8,10H,5-7H2,1-4H3,(H2,21,23)(H,22,24)
• InChIKey: HZMOLRPKAQNQQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.297045
• LogD (pH = 7.4): 2.1987312
• Log P: 2.2525647
• 摩尔折射率: 113.7959 cm^3
• 极化性: 40.525246 Å^3
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.64
• LOG S: -5.12
• 极化表面积: 109.2 Å^2
• 可自由旋转的化学键: 5