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

• ChemBase编号: 349386
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1c(=O)[nH]cnc1CCNC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C14H16N4O2/c1-10-3-2-4-12(7-10)18-14(20)15-6-5-11-8-13(19)17-9-16-11/h2-4,7-9H,5-6H2,1H3,(H2,15,18,20)(H,16,17,19)
• InChIKey: LBXPPXKVMLVHDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.431153
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.79033566
• LogD (pH = 7.4): 0.7868615
• Log P: 0.790425
• 摩尔折射率: 78.3617 cm^3
• 极化性: 28.29792 Å^3
• 极化表面积: 82.59 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: 3
• Log P: 0.27
• LOG S: -2.72
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4