1-butyl-3-(2-hydroxypyridin-3-yl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 429368
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(Nc1c(nccc1)O)N(Cc1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1cccnc1O)Cc1cccnc1
• InChI: InChI=1S/C16H20N4O2/c1-2-3-10-20(12-13-6-4-8-17-11-13)16(22)19-14-7-5-9-18-15(14)21/h4-9,11H,2-3,10,12H2,1H3,(H,18,21)(H,19,22)
• InChIKey: FVYGNJGJNYSYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-(2-hydroxypyridin-3-yl)-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-butyl-3-(2-hydroxypyridin-3-yl)-1-(pyridin-3-ylmethyl)urea
• 别名: N-butyl-N'-(2-hydroxypyridin-3-yl)-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.432407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1563675
• LogD (pH = 7.4): 2.227278
• Log P: 2.2286823
• 摩尔折射率: 85.8579 cm^3
• 极化性: 32.11835 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -0.83
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6