2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

• ChemBase编号: 5978
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: n1cc(c2n1c(nc(n2)N1CCN(CC1)CC)Nc1ccccc1)C#N
• Canonical SMILES: CCN1CCN(CC1)c1nc(Nc2ccccc2)n2c(n1)c(C#N)cn2
• InChI: InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)
• InChIKey: BIFHJPUTQBOBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• 别名: 2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

登记号

• PubChem SID: 160969403; 99444831
• PubChem CID: 24779677

理论计算性质

JChem

• Acid pKa: 15.458667
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8523882
• LogD (pH = 7.4): 2.5261846
• Log P: 2.9374824
• 摩尔折射率: 111.8021 cm^3
• 极化性: 37.057896 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.81
• LOG S: -3.34
• 溶解度: 1.59e-01 g/l

详细说明

DrugBank - DB08360

Drug information: experimental