1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase ID: 755073
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: C1(=O)N(CCNC(=O)Nc2cc3nc(c(nc3cc2)C)C)CCN1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc(c(n2)C)C)NCCN1CCNC1=O
• InChI: InChI=1S/C16H20N6O2/c1-10-11(2)20-14-9-12(3-4-13(14)19-10)21-15(23)17-5-7-22-8-6-18-16(22)24/h3-4,9H,5-8H2,1-2H3,(H,18,24)(H2,17,21,23)
• InChIKey: QMZYIILRYXQIAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC Traditional name: 1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• Synonyms: N-(2,3-dimethylquinoxalin-6-yl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.132113
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.34642494
• LogD (pH = 7.4): -0.34619957
• Log P: -0.34619594
• Molar Refractivity: 88.9645 cm^3
• Polarizability: 34.588104 Å^3
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -3.08
• Polar Surface Area: 99.25 Å^2
• Rotatable Bonds: 4