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

• ChemBase编号: 360376
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(c2nc(c(c(c2C)CC(C)(C)C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1CC(C)(C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C16H21N5/c1-10-12(6-16(2,3)4)13(7-17)15(18)20-14(10)11-8-19-21(5)9-11/h8-9H,6H2,1-5H3,(H2,18,20)
• InChIKey: CFUGDBWYJRNJPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3396778
• LogD (pH = 7.4): 3.3411644
• Log P: 3.3411832
• 摩尔折射率: 96.6123 cm^3
• 极化性: 32.834167 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: 3.76
• LOG S: -4.74
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3