1-(3,6-dimethylpyrazin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 863289
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)(C(=O)O)n1cncc1)C
• InChI: InChI=1S/C15H19N5O2/c1-11-9-17-12(2)13(18-11)19-6-3-15(4-7-19,14(21)22)20-8-5-16-10-20/h5,8-10H,3-4,6-7H2,1-2H3,(H,21,22)
• InChIKey: RHECYXREXJCPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,6-dimethylpyrazin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,6-dimethylpyrazin-2-yl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(3,6-dimethylpyrazin-2-yl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5412855
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7151296
• LogD (pH = 7.4): -1.430066
• Log P: -0.69432044
• Molar Refractivity: 81.1662 cm^3
• Polarizability: 30.494064 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.75
• LOG S: -1.64
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3