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

• ChemBase编号: 767860
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c12c(c3c(c(nc(c3)c3cc(O)ccc3)N)C#N)cnn1c(cc(n2)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn2c1nc(C)cc2C)c1cccc(c1)O
• InChI: InChI=1S/C20H16N6O/c1-11-6-12(2)26-20(24-11)17(10-23-26)15-8-18(25-19(22)16(15)9-21)13-4-3-5-14(27)7-13/h3-8,10,27H,1-2H3,(H2,22,25)
• InChIKey: GAHHWUQWQLGWJW-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}-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-6-(3-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-6-(3-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.339555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7644305
• LogD (pH = 7.4): 2.7596617
• Log P: 2.7645953
• 摩尔折射率: 113.9747 cm^3
• 极化性: 40.52602 Å^3
• 极化表面积: 113.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.3
• 极化表面积: 113.12 Å^2
• 可自由旋转的化学键: 2