2-(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid

• ChemBase编号: 6260
• 分子式: C21H18N6O4S2
• 平均质量: 482.53542
• 单一同位素质量: 482.08309509
• SMILES: O=C(Nc1sc(Sc2ncccc2)cn1)NCc1nc(c[nH]1)c1ccc(cc1)OCC(=O)O
• Canonical SMILES: O=C(Nc1ncc(s1)Sc1ccccn1)NCc1[nH]cc(n1)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C21H18N6O4S2/c28-18(29)12-31-14-6-4-13(5-7-14)15-9-23-16(26-15)10-24-20(30)27-21-25-11-19(33-21)32-17-3-1-2-8-22-17/h1-9,11H,10,12H2,(H,23,26)(H,28,29)(H2,24,25,27,30)
• InChIKey: SSXCWVOQWRUMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxy)acetic acid
• IUPAC传统名: 4-{2-[({[5-(pyridin-2-ylsulfanyl)-1,3-thiazol-2-yl]carbamoyl}amino)methyl]-1H-imidazol-4-yl}phenoxyacetic acid
• 别名: 2-(4-(2-((3-(5-(PYRIDIN-2-YLTHIO)THIAZOL-2-YL)UREIDO)METHYL)-1H-IMIDAZOL-4-YL)PHENOXY)ACETIC ACID

登记号

• PubChem SID: 99445128; 160969685
• PubChem CID: 17758816

理论计算性质

JChem

• Acid pKa: 3.5785778
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.3346633
• LogD (pH = 7.4): -0.060645264
• Log P: 1.7451763
• 摩尔折射率: 123.3831 cm^3
• 极化性: 48.17605 Å^3
• 极化表面积: 142.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.71
• LOG S: -5.29
• 溶解度: 2.47e-03 g/l

详细说明

DrugBank - DB08657

Drug information: experimental