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

• ChemBase ID: 429368
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-(2-hydroxypyridin-3-yl)-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 1-butyl-3-(2-hydroxypyridin-3-yl)-1-(pyridin-3-ylmethyl)urea
• Synonyms: N-butyl-N'-(2-hydroxypyridin-3-yl)-N-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.432407
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1563675
• LogD (pH = 7.4): 2.227278
• Log P: 2.2286823
• Molar Refractivity: 85.8579 cm^3
• Polarizability: 32.11835 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -0.83
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6