2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine

• ChemBase ID: 856357
• Molecular Formular: C15H21N5
• Molecular Mass: 271.36074
• Monoisotopic Mass: 271.1796957
• SMILES: c1(n(ccn1)C(C)C)C1CCN(c2nccnc2)CC1
• Canonical SMILES: CC(n1ccnc1C1CCN(CC1)c1nccnc1)C
• InChI: InChI=1S/C15H21N5/c1-12(2)20-10-7-18-15(20)13-3-8-19(9-4-13)14-11-16-5-6-17-14/h5-7,10-13H,3-4,8-9H2,1-2H3
• InChIKey: VZZQAIULHXPDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrazine
• IUPAC Traditional name: 2-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyrazine
• Synonyms: 2-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5618717
• LogD (pH = 7.4): 1.3801091
• Log P: 1.5117583
• Molar Refractivity: 79.7421 cm^3
• Polarizability: 29.926836 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -2.28
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3