5-({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 766622
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(c(C(=O)NCCN(c2cc(ccc2)C)CC)[nH]cn1)C(=O)O
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-3-20(12-6-4-5-11(2)9-12)8-7-17-15(21)13-14(16(22)23)19-10-18-13/h4-6,9-10H,3,7-8H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: WZRPPBRHOZVGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-({2-[ethyl(3-methylphenyl)amino]ethyl}carbamoyl)-1H-imidazole-4-carboxylic acid
• Synonyms: 5-[({2-[ethyl(3-methylphenyl)amino]ethyl}amino)carbonyl]-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3354526
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.1556229
• LogD (pH = 7.4): -1.4458529
• Log P: 0.10085937
• Molar Refractivity: 88.057 cm^3
• Polarizability: 32.229897 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.59
• LOG S: -3.72
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 7