3-[3-(1H-imidazol-2-yl)propyl]-1-(6-methoxypyridin-3-yl)urea

• ChemBase ID: 366239
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: n1c([nH]cc1)CCCNC(=O)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)NC(=O)NCCCc1ncc[nH]1
• InChI: InChI=1S/C13H17N5O2/c1-20-12-5-4-10(9-17-12)18-13(19)16-6-2-3-11-14-7-8-15-11/h4-5,7-9H,2-3,6H2,1H3,(H,14,15)(H2,16,18,19)
• InChIKey: OGYQGFNHXYFDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-2-yl)propyl]-1-(6-methoxypyridin-3-yl)urea
• IUPAC Traditional name: 3-[3-(1H-imidazol-2-yl)propyl]-1-(6-methoxypyridin-3-yl)urea
• Synonyms: N-[3-(1H-imidazol-2-yl)propyl]-N'-(6-methoxypyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429342
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.27701247
• LogD (pH = 7.4): 0.47175753
• Log P: 0.525044
• Molar Refractivity: 75.463 cm^3
• Polarizability: 28.093468 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.41
• LOG S: -1.56
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6