4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide

• ChemBase编号: 1952
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1c(ccc(S(=O)(=O)N)c1)Nc1nc(ccn1)c1n2ccccc2nc1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc2n1cccc2
• InChI: InChI=1S/C17H14N6O2S/c18-26(24,25)13-6-4-12(5-7-13)21-17-19-9-8-14(22-17)15-11-20-16-3-1-2-10-23(15)16/h1-11H,(H2,18,24,25)(H,19,21,22)
• InChIKey: NKORVPQBJCGYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
• IUPAC传统名: 4-[(4-{imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzenesulfonamide
• 别名: 4-[(4-Imidazo[1,2-a]Pyridin-3-Ylpyrimidin-2-Yl)Amino]Benzenesulfonamide

登记号

• PubChem SID: 46504935; 160965407
• PubChem CID: 5288527

理论计算性质

JChem

• Acid pKa: 10.666584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2316989
• LogD (pH = 7.4): 1.5082316
• Log P: 1.5138584
• 摩尔折射率: 97.8325 cm^3
• 极化性: 38.445084 Å^3
• 极化表面积: 115.27 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: 2.2
• LOG S: -4.17
• 溶解度: 2.48e-02 g/l

详细说明

DrugBank - DB02197

Drug information: experimental