5-{[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase ID: 610855
• Molecular Formular: C14H22N4O4
• Molecular Mass: 310.34888
• Monoisotopic Mass: 310.1641052
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1[nH]cnc1C(=O)O)CC1CCCO1)C
• InChI: InChI=1S/C14H22N4O4/c1-17(2)5-6-18(8-10-4-3-7-22-10)13(19)11-12(14(20)21)16-9-15-11/h9-10H,3-8H2,1-2H3,(H,15,16)(H,20,21)
• InChIKey: CTWMZDVMPHBMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3263948
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1894875
• LogD (pH = 7.4): -3.200352
• Log P: -3.1802313
• Molar Refractivity: 80.9201 cm^3
• Polarizability: 30.494394 Å^3
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.78
• LOG S: -2.11
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 7