3-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(6-fluoropyridin-3-yl)urea

• ChemBase编号: 777133
• 分子式: C13H15FN4OS
• 平均质量: 294.3478032
• 单一同位素质量: 294.09506034
• SMILES: n1c(scc1CC)CCNC(=O)Nc1cnc(F)cc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)Nc1ccc(nc1)F
• InChI: InChI=1S/C13H15FN4OS/c1-2-9-8-20-12(17-9)5-6-15-13(19)18-10-3-4-11(14)16-7-10/h3-4,7-8H,2,5-6H2,1H3,(H2,15,18,19)
• InChIKey: ORTOXSXPZLFHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(6-fluoropyridin-3-yl)urea
• IUPAC传统名: 3-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-1-(6-fluoropyridin-3-yl)urea
• 别名: N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-N'-(6-fluoropyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.372089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9451528
• LogD (pH = 7.4): 1.9453905
• Log P: 1.945398
• 摩尔折射率: 76.6344 cm^3
• 极化性: 28.022299 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.77
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5