1-(2-chloropyridin-3-yl)-3-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]urea

• ChemBase编号: 713441
• 分子式: C13H15ClN4OS
• 平均质量: 310.8024
• 单一同位素质量: 310.0655098
• SMILES: n1c(c(sc1C)CNC(=O)Nc1c(nccc1)Cl)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)Nc1cccnc1Cl)C
• InChI: InChI=1S/C13H15ClN4OS/c1-3-9-11(20-8(2)17-9)7-16-13(19)18-10-5-4-6-15-12(10)14/h4-6H,3,7H2,1-2H3,(H2,16,18,19)
• InChIKey: CFIGCHIGZBTISQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.353184
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1769414
• LogD (pH = 7.4): 2.178249
• Log P: 2.1783123
• 摩尔折射率: 81.4678 cm^3
• 极化性: 30.195019 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: 2.38
• LOG S: -3.5
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4