2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 820847
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(c2c(c(nc(c2)C(CC)(C)C)N)C#N)c(n(nc1)C)C
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1cnn(c1C)C)C#N)(C)C
• InChI: InChI=1S/C16H21N5/c1-6-16(3,4)14-7-11(12(8-17)15(18)20-14)13-9-19-21(5)10(13)2/h7,9H,6H2,1-5H3,(H2,18,20)
• InChIKey: SZPCKPZJMGJGHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(1,5-dimethyl-1H-pyrazol-4-yl)-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(1,5-dimethylpyrazol-4-yl)-6-(2-methylbutan-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,1-dimethylpropyl)-4-(1,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.434832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0251334
• LogD (pH = 7.4): 3.0272956
• Log P: 3.0273232
• 摩尔折射率: 96.7208 cm^3
• 极化性: 32.831142 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.66
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3