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

• ChemBase编号: 5416
• 分子式: C16H16FN5OS
• 平均质量: 345.3945432
• 单一同位素质量: 345.10595938
• SMILES: c1(ncc(cc1)C#N)NC(=S)NCCc1nccc(c1F)OCC
• Canonical SMILES: CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)C#N
• InChI: InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)
• InChIKey: PQSCCWFMTRVFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyanopyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea
• IUPAC传统名: 3-(5-cyanopyridin-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-NITRILOMETHYL-PYRIDYL]-THIOUREA

登记号

• PubChem SID: 160968844; 99444252
• PubChem CID: 3000505

理论计算性质

JChem

• Acid pKa: 10.85938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3847406
• LogD (pH = 7.4): 2.3907368
• Log P: 2.3909616
• 摩尔折射率: 94.4246 cm^3
• 极化性: 35.221436 Å^3
• 极化表面积: 82.86 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: 2.07
• LOG S: -4.55
• 溶解度: 9.67e-03 g/l

详细说明

DrugBank - DB07781

Drug information: experimental