3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase编号: 539772
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H17F3N4O2/c1-10-9-11(2)23(15(25)21-10)8-7-20-14(24)22-13-6-4-3-5-12(13)16(17,18)19/h3-6,9H,7-8H2,1-2H3,(H2,20,22,24)
• InChIKey: NEUJSNHFUCYESW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-[2-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.278865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8428274
• LogD (pH = 7.4): 1.8428222
• Log P: 1.8428277
• 摩尔折射率: 88.7702 cm^3
• 极化性: 31.39821 Å^3
• 极化表面积: 73.8 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: 1.97
• LOG S: -3.47
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5