4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

• ChemBase编号: 5967
• 分子式: C17H15N9
• 平均质量: 345.3613
• 单一同位素质量: 345.14504153
• SMILES: n1cc(c2n1c(nc(n2)Nc1ccccc1)NCCc1[nH]cnc1)C#N
• Canonical SMILES: N#Cc1cnn2c1nc(Nc1ccccc1)nc2NCCc1cnc[nH]1
• InChI: InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
• InChIKey: IWUUKHQIKFHWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• IUPAC传统名: 4-{[2-(3H-imidazol-4-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• 别名: 4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

登记号

• PubChem SID: 160969392; 99444816
• PubChem CID: 24779678

理论计算性质

JChem

• Acid pKa: 11.850004
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.113334
• LogD (pH = 7.4): 1.5123638
• Log P: 1.6842531
• 摩尔折射率: 109.0789 cm^3
• 极化性: 35.24419 Å^3
• 极化表面积: 119.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.53
• LOG S: -3.77
• 溶解度: 5.91e-02 g/l

详细说明

DrugBank - DB08345

Drug information: experimental