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

• ChemBase编号: 572729
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c12c(c3c(c(nc(c3C)c3ccccc3)N)C#N)cnn1c(cc(n2)C)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1cnn2c1nc(C)cc2C)C)c1ccccc1
• InChI: InChI=1S/C21H18N6/c1-12-9-13(2)27-21(25-12)17(11-24-27)18-14(3)19(15-7-5-4-6-8-15)26-20(23)16(18)10-22/h4-9,11H,1-3H3,(H2,23,26)
• InChIKey: DYTCHNQJWOJDIB-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-phenylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5-methyl-6-phenylpyridine-3-carbonitrile
• 别名: 2-amino-4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-5-methyl-6-phenylnicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.581325
• LogD (pH = 7.4): 3.5815787
• Log P: 3.5815818
• 摩尔折射率: 117.035 cm^3
• 极化性: 41.723988 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: 3.33
• LOG S: -4.89
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 2