2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

• ChemBase编号: 5972
• 分子式: C19H14ClN7
• 平均质量: 375.81436
• 单一同位素质量: 375.09992116
• SMILES: n1cc(c2n1c(nc(n2)NCc1ccc(cc1)Cl)Nc1ccccc1)C#N
• Canonical SMILES: N#Cc1cnn2c1nc(NCc1ccc(cc1)Cl)nc2Nc1ccccc1
• InChI: InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
• InChIKey: QCVULERVJOYHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• IUPAC传统名: 2-{[(4-chlorophenyl)methyl]amino}-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
• 别名: 2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

登记号

• PubChem SID: 160969397; 99444825
• PubChem CID: 24779676

理论计算性质

JChem

• Acid pKa: 13.260446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.4267426
• LogD (pH = 7.4): 4.4268055
• Log P: 4.426807
• 摩尔折射率: 116.186 cm^3
• 极化性: 38.513947 Å^3
• 极化表面积: 90.93 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: 3.45
• LOG S: -4.38
• 溶解度: 1.56e-02 g/l

详细说明

DrugBank - DB08354

Drug information: experimental