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

• ChemBase编号: 5990
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: c1(ncc(cc1)C)NC(=S)NCCc1nccc(c1F)OCC
• Canonical SMILES: CCOc1ccnc(c1F)CCNC(=S)Nc1ccc(cn1)C
• InChI: InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)
• InChIKey: QOVMZMFNTIUFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
• IUPAC传统名: 1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
• 别名: 1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA

登记号

• PubChem SID: 99444843; 160969415
• PubChem CID: 9547984

理论计算性质

JChem

• Acid pKa: 10.934898
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0388005
• LogD (pH = 7.4): 3.048044
• Log P: 3.0482867
• 摩尔折射率: 93.7442 cm^3
• 极化性: 35.137325 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: 2.64
• LOG S: -4.9
• 溶解度: 4.20e-03 g/l

详细说明

DrugBank - DB08372

Drug information: experimental