5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase ID: 644938
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2ncc(nc2)O)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C16H21N5O2/c1-11(2)21-7-5-17-15(21)12-4-3-6-20(10-12)16(23)13-8-19-14(22)9-18-13/h5,7-9,11-12H,3-4,6,10H2,1-2H3,(H,19,22)
• InChIKey: CJCHSGDKDYNCHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC Traditional name: 5-[3-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[3-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.69579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28479242
• LogD (pH = 7.4): 0.9103281
• Log P: 0.9398993
• Molar Refractivity: 85.6402 cm^3
• Polarizability: 32.356186 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: -0.41
• LOG S: -2.46
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3