N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide

• ChemBase ID: 527656
• Molecular Formular: C25H27N7O
• Molecular Mass: 441.52818
• Monoisotopic Mass: 441.22770852
• SMILES: n1(c(CN2CC(C(=O)Nc3ccc(n4c(ncc4)C)cc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cccn1c1ncccn1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C25H27N7O/c1-19-26-13-16-31(19)22-9-7-21(8-10-22)29-24(33)20-5-2-14-30(17-20)18-23-6-3-15-32(23)25-27-11-4-12-28-25/h3-4,6-13,15-16,20H,2,5,14,17-18H2,1H3,(H,29,33)
• InChIKey: OFIQKJXEOYCONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(2-methylimidazol-1-yl)phenyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-3-carboxamide
• Synonyms: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355863
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6864363
• LogD (pH = 7.4): 1.88593
• Log P: 3.1009872
• Molar Refractivity: 149.7352 cm^3
• Polarizability: 49.184265 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.87
• LOG S: -5.41
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6