1-[2-(butan-2-yloxy)phenyl]-3-[(6-hydroxypyrimidin-4-yl)methyl]urea

• ChemBase编号: 518083
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(Nc1c(OC(CC)C)cccc1)NCc1cc(ncn1)O
• Canonical SMILES: CCC(Oc1ccccc1NC(=O)NCc1ncnc(c1)O)C
• InChI: InChI=1S/C16H20N4O3/c1-3-11(2)23-14-7-5-4-6-13(14)20-16(22)17-9-12-8-15(21)19-10-18-12/h4-8,10-11H,3,9H2,1-2H3,(H2,17,20,22)(H,18,19,21)
• InChIKey: LYXOHMVCQHLHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(butan-2-yloxy)phenyl]-3-[(6-hydroxypyrimidin-4-yl)methyl]urea
• IUPAC传统名: 3-[(6-hydroxypyrimidin-4-yl)methyl]-1-[2-(sec-butoxy)phenyl]urea
• 别名: N-(2-sec-butoxyphenyl)-N'-[(6-hydroxypyrimidin-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.498772
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4126458
• LogD (pH = 7.4): 2.4126139
• Log P: 2.4126477
• 摩尔折射率: 87.6981 cm^3
• 极化性: 32.819885 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: 0.85
• LOG S: -2.23
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6