5-cyclopropanecarbonyl-1'-[(2-ethylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 751344
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N6O/c1-2-18-22-11-15(12-23-18)13-26-9-6-21(7-10-26)19-17(24-14-25-19)5-8-27(21)20(28)16-3-4-16/h11-12,14,16H,2-10,13H2,1H3,(H,24,25)
• InChIKey: NYYYPCXNZMSQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(2-ethylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(2-ethylpyrimidin-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[(2-ethylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349982
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.550193
• LogD (pH = 7.4): 0.30564475
• Log P: 0.6367026
• Molar Refractivity: 108.0203 cm^3
• Polarizability: 41.197956 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.36
• LOG S: -2.98
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4