5-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 573994
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(n(ccn1)CCCC)C1CCN(C(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H23N5O2/c1-2-3-7-21-10-6-18-16(21)13-4-8-22(9-5-13)17(24)14-11-20-15(23)12-19-14/h6,10-13H,2-5,7-9H2,1H3,(H,20,23)
• InChIKey: GMHSRMOCHPVYTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.69634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65304756
• LogD (pH = 7.4): 1.3016903
• Log P: 1.334508
• Molar Refractivity: 90.5004 cm^3
• Polarizability: 34.190273 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.13
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 5