1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea

• ChemBase编号: 379041
• 分子式: C16H18ClFN4O
• 平均质量: 336.7917232
• 单一同位素质量: 336.11531712
• SMILES: c1(NC(=O)NCCc2nc(cc(n2)C)C)c(cc(c(c1)C)F)Cl
• Canonical SMILES: O=C(Nc1cc(C)c(cc1Cl)F)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H18ClFN4O/c1-9-6-14(12(17)8-13(9)18)22-16(23)19-5-4-15-20-10(2)7-11(3)21-15/h6-8H,4-5H2,1-3H3,(H2,19,22,23)
• InChIKey: UZWVPDABUCJISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.34596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.336593
• LogD (pH = 7.4): 3.3373413
• Log P: 3.3373556
• 摩尔折射率: 89.2268 cm^3
• 极化性: 32.8947 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: 3.04
• LOG S: -4.25
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4