2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazine

• ChemBase ID: 318890
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H21N5O/c1-3-20-9-6-17-15(20)13-4-7-21(8-5-13)16(22)14-11-18-12(2)10-19-14/h6,9-11,13H,3-5,7-8H2,1-2H3
• InChIKey: ILLOPLRWWYQTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazine
• IUPAC Traditional name: 2-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazine
• Synonyms: 2-{[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-5-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.474613
• LogD (pH = 7.4): 0.17709386
• Log P: 0.20789479
• Molar Refractivity: 83.6725 cm^3
• Polarizability: 31.64417 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.01
• LOG S: -2.7
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3