3-(2,5-dimethylphenyl)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]urea

• ChemBase编号: 457545
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)NCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H20N4O/c1-10-5-6-11(2)14(7-10)20-16(21)17-9-15-18-12(3)8-13(4)19-15/h5-8H,9H2,1-4H3,(H2,17,20,21)
• InChIKey: CKIYAZFVJABJNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.718339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9349215
• LogD (pH = 7.4): 2.9352193
• Log P: 2.9352233
• 摩尔折射率: 84.5474 cm^3
• 极化性: 31.201021 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.68
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3