N-(2-methoxyethyl)-4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide

• ChemBase编号: 5425
• 分子式: C20H26N6O3S
• 平均质量: 430.52384
• 单一同位素质量: 430.17870972
• SMILES: c1(nc(ncc1)Nc1ccc(cc1)S(=O)(=O)NCCOC)c1n(c(nc1)C)C(C)C
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1cnc(n1C(C)C)C
• InChI: InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)
• InChIKey: LDXLQEXLXZCYSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide
• IUPAC传统名: 4-{[4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}-N-(2-methoxyethyl)benzenesulfonamide
• 别名: N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE

登记号

• PubChem SID: 160968853; 99444261
• PubChem CID: 24963033

理论计算性质

JChem

• Acid pKa: 10.610535
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2514064
• LogD (pH = 7.4): 1.8783628
• Log P: 1.9059092
• 摩尔折射率: 115.3539 cm^3
• 极化性: 45.733624 Å^3
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.21
• LOG S: -3.5
• 溶解度: 1.37e-01 g/l

详细说明

DrugBank - DB07790

Drug information: experimental