4-{[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide

• ChemBase编号: 5325
• 分子式: C18H22N6O3S
• 平均质量: 402.47068
• 单一同位素质量: 402.14740959
• SMILES: O=S(=O)(N)c1ccc(cc1)Nc1n2c(nc(c1)OCC1CCCCC1)ncn2
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Nc1cc(OCC2CCCCC2)nc2n1ncn2
• InChI: InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)
• InChIKey: NMAZGYDYIYLSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide
• IUPAC传统名: 4-{[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
• 别名: 4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE

登记号

• PubChem SID: 160968754; 99444156
• PubChem CID: 23586145

理论计算性质

JChem

• Acid pKa: 10.7580805
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8988667
• LogD (pH = 7.4): 2.898701
• Log P: 2.8988698
• 摩尔折射率: 116.024 cm^3
• 极化性: 40.42312 Å^3
• 极化表面积: 124.5 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: 3.31
• LOG S: -4.49
• 溶解度: 1.31e-02 g/l

详细说明

DrugBank - DB07685

Drug information: experimental