4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile

• ChemBase编号: 4988
• 分子式: C19H14ClN7
• 平均质量: 375.81436
• 单一同位素质量: 375.09992116
• SMILES: c1(Cc2nc(Nc3ccc(cc3)C#N)nc(N)n2)c2c([nH]cc2)ccc1Cl
• Canonical SMILES: N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Cc1c(Cl)ccc2c1cc[nH]2
• InChI: InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)
• InChIKey: SOKOHDQTKSROQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile
• IUPAC传统名: 4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile
• 别名: 4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

登记号

• PubChem SID: 160968420; 99443808
• PubChem CID: 448533

理论计算性质

JChem

• Acid pKa: 12.387548
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.287019
• LogD (pH = 7.4): 4.4226694
• Log P: 4.424716
• 摩尔折射率: 106.5594 cm^3
• 极化性: 39.768257 Å^3
• 极化表面积: 116.3 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: 4.13
• LOG S: -4.44
• 溶解度: 1.37e-02 g/l

详细说明

DrugBank - DB07337

Drug information: experimental