2-(2-phenyl-1H-imidazol-1-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 841847
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N1CCC(Nc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ncccn1)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C20H22N6O/c27-18(15-26-14-11-21-19(26)16-5-2-1-3-6-16)25-12-7-17(8-13-25)24-20-22-9-4-10-23-20/h1-6,9-11,14,17H,7-8,12-13,15H2,(H,22,23,24)
• InChIKey: QWLSWBMGVFUCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-imidazol-1-yl)-1-{4-[(pyrimidin-2-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-phenylimidazol-1-yl)-1-[4-(pyrimidin-2-ylamino)piperidin-1-yl]ethanone
• Synonyms: N-{1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.167881
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69395083
• LogD (pH = 7.4): 1.2408262
• Log P: 1.2595512
• Molar Refractivity: 115.0364 cm^3
• Polarizability: 39.72017 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.14
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5