2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-methyl-6-(thiophen-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 656094
• 分子式: C19H16N6S
• 平均质量: 360.43554
• 单一同位素质量: 360.11571554
• SMILES: c12c(c3c(c(nc(c3C)c3sccc3)N)C#N)cnn1c(cc(n2)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn2c1nc(C)cc2C)C)c1cccs1
• InChI: InChI=1S/C19H16N6S/c1-10-7-11(2)25-19(23-10)14(9-22-25)16-12(3)17(15-5-4-6-26-15)24-18(21)13(16)8-20/h4-7,9H,1-3H3,(H2,21,24)
• InChIKey: UCRCBZBJECBQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-methyl-6-(thiophen-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-methyl-6-(thiophen-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-methyl-6-(2-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.887877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.358692
• LogD (pH = 7.4): 3.3587294
• Log P: 3.3587298
• 摩尔折射率: 113.9249 cm^3
• 极化性: 40.336765 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.79
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 2