1-(2-fluoropyridin-3-yl)-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase ID: 766480
• Molecular Formular: C13H16FN5O
• Molecular Mass: 277.2974432
• Monoisotopic Mass: 277.13388838
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1c(nccc1)F)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1cccnc1F
• InChI: InChI=1S/C13H16FN5O/c1-3-9(12-16-7-8(2)17-12)18-13(20)19-10-5-4-6-15-11(10)14/h4-7,9H,3H2,1-2H3,(H,16,17)(H2,18,19,20)
• InChIKey: GMAAZIYZFLHHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoropyridin-3-yl)-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC Traditional name: 1-(2-fluoropyridin-3-yl)-3-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea
• Synonyms: N-(2-fluoropyridin-3-yl)-N'-[1-(4-methyl-1H-imidazol-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.762371
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.74217427
• LogD (pH = 7.4): 1.3053328
• Log P: 1.3218732
• Molar Refractivity: 74.0724 cm^3
• Polarizability: 27.035301 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.06
• LOG S: -2.13
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4