2-oxo-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase ID: 734453
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]1)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C13H19N5O2/c1-9(2)11-14-5-7-18(11)6-3-4-15-12(19)10-8-16-13(20)17-10/h5,7-9H,3-4,6H2,1-2H3,(H,15,19)(H2,16,17,20)
• InChIKey: GLXXIEQWRLNEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC Traditional name: N-[3-(2-isopropylimidazol-1-yl)propyl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• Synonyms: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.134733
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9616102
• LogD (pH = 7.4): -0.1556057
• Log P: 0.009958281
• Molar Refractivity: 74.8168 cm^3
• Polarizability: 28.112545 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.78
• LOG S: -1.89
• Polar Surface Area: 95.57 Å^2
• Rotatable Bonds: 6