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

• ChemBase编号: 527783
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(c(c2cn(nc2)CC)cc(nc1N)C(CC)(C)C)C#N
• Canonical SMILES: CCn1ncc(c1)c1cc(nc(c1C#N)N)C(CC)(C)C
• InChI: InChI=1S/C16H21N5/c1-5-16(3,4)14-7-12(13(8-17)15(18)20-14)11-9-19-21(6-2)10-11/h7,9-10H,5-6H2,1-4H3,(H2,18,20)
• InChIKey: HQZMPIVHELKAHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.433811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1827474
• LogD (pH = 7.4): 3.1845467
• Log P: 3.1845698
• 摩尔折射率: 96.3197 cm^3
• 极化性: 32.912586 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.72
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 4