3-(3,4-dimethylphenyl)-1-methyl-1-[1-(pyrimidin-4-yl)ethyl]urea

• ChemBase编号: 559858
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: C(=O)(N(C(c1ncncc1)C)C)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C16H20N4O/c1-11-5-6-14(9-12(11)2)19-16(21)20(4)13(3)15-7-8-17-10-18-15/h5-10,13H,1-4H3,(H,19,21)
• InChIKey: YAHLMVJQWFRGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-1-methyl-1-[1-(pyrimidin-4-yl)ethyl]urea
• IUPAC传统名: 3-(3,4-dimethylphenyl)-1-methyl-1-[1-(pyrimidin-4-yl)ethyl]urea
• 别名: N'-(3,4-dimethylphenyl)-N-methyl-N-(1-pyrimidin-4-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.760145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8027823
• LogD (pH = 7.4): 2.802804
• Log P: 2.8028045
• 摩尔折射率: 84.7221 cm^3
• 极化性: 31.354506 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.45
• LOG S: -2.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3