1-[4-(5-aminopyridin-2-yl)phenyl]-3-butylurea

• ChemBase ID: 344812
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: C(=O)(Nc1ccc(c2ncc(N)cc2)cc1)NCCCC
• Canonical SMILES: CCCCNC(=O)Nc1ccc(cc1)c1ccc(cn1)N
• InChI: InChI=1S/C16H20N4O/c1-2-3-10-18-16(21)20-14-7-4-12(5-8-14)15-9-6-13(17)11-19-15/h4-9,11H,2-3,10,17H2,1H3,(H2,18,20,21)
• InChIKey: BYCUUATYXRTLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-aminopyridin-2-yl)phenyl]-3-butylurea
• IUPAC Traditional name: 1-[4-(5-aminopyridin-2-yl)phenyl]-3-butylurea
• Synonyms: N-[4-(5-aminopyridin-2-yl)phenyl]-N'-butylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.320279
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3338935
• LogD (pH = 7.4): 2.410387
• Log P: 2.411463
• Molar Refractivity: 85.6757 cm^3
• Polarizability: 33.070065 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.75
• LOG S: -3.62
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5