1-(2-fluoropyridin-3-yl)-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 390558
• 分子式: C14H17FN4OS
• 平均质量: 308.3743832
• 单一同位素质量: 308.1107104
• SMILES: n1c(c(sc1CCC)CNC(=O)Nc1c(nccc1)F)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Nc1cccnc1F)C
• InChI: InChI=1S/C14H17FN4OS/c1-3-5-12-18-9(2)11(21-12)8-17-14(20)19-10-6-4-7-16-13(10)15/h4,6-7H,3,5,8H2,1-2H3,(H2,17,19,20)
• InChIKey: CAMDKAIIYBMVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoropyridin-3-yl)-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• IUPAC传统名: 1-(2-fluoropyridin-3-yl)-3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea
• 别名: N-(2-fluoropyridin-3-yl)-N'-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.779413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.334093
• LogD (pH = 7.4): 2.3351042
• Log P: 2.3352916
• 摩尔折射率: 81.4338 cm^3
• 极化性: 29.770086 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: 2.35
• LOG S: -3.46
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5