5-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase ID: 658227
• Molecular Formular: C13H22N4O3
• Molecular Mass: 282.33878
• Monoisotopic Mass: 282.16919058
• SMILES: c1(c([nH]c(=O)[nH]1)CN1[C@H](CN(CC1)C)C(C)C)C(=O)O
• Canonical SMILES: CN1CCN([C@H](C1)C(C)C)Cc1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C13H22N4O3/c1-8(2)10-7-16(3)4-5-17(10)6-9-11(12(18)19)15-13(20)14-9/h8,10H,4-7H2,1-3H3,(H,18,19)(H2,14,15,20)/t10-/m1/s1
• InChIKey: YITUWCZNLVQWLX-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2S)-4-methyl-2-(propan-2-yl)piperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• Synonyms: 5-{[(2S)-2-isopropyl-4-methylpiperazin-1-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4159641
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4584346
• LogD (pH = 7.4): -2.4714792
• Log P: -2.456779
• Molar Refractivity: 76.204 cm^3
• Polarizability: 28.932972 Å^3
• Polar Surface Area: 84.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.17
• LOG S: -3.11
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 4