5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol

• ChemBase ID: 421309
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncc(nc2)O)CC1)Cc1cnccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H20N6O2/c26-17-12-22-16(11-23-17)19(27)24-7-3-15(4-8-24)18-21-6-9-25(18)13-14-2-1-5-20-10-14/h1-2,5-6,9-12,15H,3-4,7-8,13H2,(H,23,26)
• InChIKey: IKFXUTWJBMPUAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• IUPAC Traditional name: 5-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazin-2-ol
• Synonyms: 5-({4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-pyrazinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.69634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.31138146
• LogD (pH = 7.4): 0.48441836
• Log P: 0.51740956
• Molar Refractivity: 99.0825 cm^3
• Polarizability: 37.36253 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.05
• LOG S: -0.97
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4