5-cyclopropanecarbonyl-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 536422
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nnc(cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ccc(nn1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H24N6O/c1-13-2-5-16(23-22-13)24-10-7-19(8-11-24)17-15(20-12-21-17)6-9-25(19)18(26)14-3-4-14/h2,5,12,14H,3-4,6-11H2,1H3,(H,20,21)
• InChIKey: PPERVEYIEQTELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-(6-methylpyridazin-3-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(6-methylpyridazin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -3.25
• Polar Surface Area: 78.01 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.349971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19830494
• LogD (pH = 7.4): 0.2774463
• Log P: 0.289982
• Molar Refractivity: 100.602 cm^3
• Polarizability: 37.14891 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2