N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide

• ChemBase编号: 5980
• 分子式: C20H16N8O
• 平均质量: 384.39404
• 单一同位素质量: 384.14470717
• SMILES: n1cc(c2n1c(nc(n2)Nc1cc(ccc1)NC(=O)C)Nc1ccccc1)C#N
• Canonical SMILES: N#Cc1cnn2c1nc(Nc1cccc(c1)NC(=O)C)nc2Nc1ccccc1
• InChI: InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
• InChIKey: QVKXQLGRDOMAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
• IUPAC传统名: N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
• 别名: N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE

登记号

• PubChem SID: 99444833; 160969405
• PubChem CID: 23656870

理论计算性质

JChem

• Acid pKa: 11.4498625
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.303141
• LogD (pH = 7.4): 3.3031092
• Log P: 3.303147
• 摩尔折射率: 119.924 cm^3
• 极化性: 39.69224 Å^3
• 极化表面积: 120.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.71
• LOG S: -4.04
• 溶解度: 3.50e-02 g/l

详细说明

DrugBank - DB08362

Drug information: experimental