1-[1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 552785
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(cnc1C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nc(C)cnc1C)nc[nH]2
• InChI: InChI=1S/C19H26N6O/c1-4-16(26)25-8-5-15-17(22-12-21-15)19(25)6-9-24(10-7-19)18-14(3)20-11-13(2)23-18/h11-12H,4-10H2,1-3H3,(H,21,22)
• InChIKey: PMSBKJXOPMXUFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(3,6-dimethylpyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-(3,6-dimethylpyrazin-2-yl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3509585
• LogD (pH = 7.4): 0.09208747
• Log P: 0.1041893
• Molar Refractivity: 100.401 cm^3
• Polarizability: 37.788937 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -2.95
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2