3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-fluoropyridin-3-yl)urea

• ChemBase编号: 645984
• 分子式: C14H17FN4OS
• 平均质量: 308.3743832
• 单一同位素质量: 308.1107104
• SMILES: n1c(csc1CNC(=O)Nc1c(nccc1)F)C(C)(C)C
• Canonical SMILES: O=C(Nc1cccnc1F)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C14H17FN4OS/c1-14(2,3)10-8-21-11(19-10)7-17-13(20)18-9-5-4-6-16-12(9)15/h4-6,8H,7H2,1-3H3,(H2,17,18,20)
• InChIKey: BHPASUSGFYCWDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.774823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8072944
• LogD (pH = 7.4): 2.8072107
• Log P: 2.807386
• 摩尔折射率: 81.0105 cm^3
• 极化性: 29.847797 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.91
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4