3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N-dimethylpyrazin-2-amine

• ChemBase ID: 340603
• Molecular Formular: C21H29N7O
• Molecular Mass: 395.50126
• Monoisotopic Mass: 395.24335858
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1c(nccn1)N(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1nccnc1N(C)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H29N7O/c1-26(2)18-19(23-10-9-22-18)27-12-7-21(8-13-27)17-16(24-14-25-17)6-11-28(21)20(29)15-4-3-5-15/h9-10,14-15H,3-8,11-13H2,1-2H3,(H,24,25)
• InChIKey: MTQFKCBICJGHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N-dimethylpyrazin-2-amine
• IUPAC Traditional name: 3-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N-dimethylpyrazin-2-amine
• Synonyms: 3-[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-N,N-dimethylpyrazin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.61263055
• LogD (pH = 7.4): 1.0556777
• Log P: 1.0677794
• Molar Refractivity: 113.3334 cm^3
• Polarizability: 42.04092 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.49
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3