3-(5-chloropyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea

• ChemBase编号: 5432
• 分子式: C15H16ClFN4OS
• 平均质量: 354.8301432
• 单一同位素质量: 354.07173805
• SMILES: c1(ncc(cc1)Cl)NC(=S)NCCc1nccc(c1F)OCC
• Canonical SMILES: CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)
• InChIKey: VEBKSFPYWMOUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-chloropyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
• IUPAC传统名: 3-(5-chloropyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
• 别名: N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA

登记号

• PubChem SID: 99444268; 160968860
• PubChem CID: 3000541

理论计算性质

JChem

• Acid pKa: 10.876838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1326754
• LogD (pH = 7.4): 3.138691
• Log P: 3.13891
• 摩尔折射率: 93.5078 cm^3
• 极化性: 35.289745 Å^3
• 极化表面积: 59.07 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: 3.14
• LOG S: -5.11
• 溶解度: 2.78e-03 g/l

详细说明

DrugBank - DB07797

Drug information: experimental