1-(2-ethoxyphenyl)-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

• ChemBase编号: 651887
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(cc(nc1C)CCNC(=O)Nc1c(OCC)cccc1)O
• Canonical SMILES: CCOc1ccccc1NC(=O)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-23-14-7-5-4-6-13(14)20-16(22)17-9-8-12-10-15(21)19-11(2)18-12/h4-7,10H,3,8-9H2,1-2H3,(H2,17,20,22)(H,18,19,21)
• InChIKey: NIOQSQKPXIYSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyphenyl)-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
• IUPAC传统名: 1-(2-ethoxyphenyl)-3-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea
• 别名: N-(2-ethoxyphenyl)-N'-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.700343
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4262733
• LogD (pH = 7.4): 2.4262652
• Log P: 2.4262865
• 摩尔折射率: 88.0791 cm^3
• 极化性: 32.74719 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.67
• LOG S: -2.08
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6