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

• ChemBase ID: 834052
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nc(ccn1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccc(n1)C)nc[nH]2
• InChI: InChI=1S/C18H24N6O/c1-3-15(25)24-9-5-14-16(21-12-20-14)18(24)6-10-23(11-7-18)17-19-8-4-13(2)22-17/h4,8,12H,3,5-7,9-11H2,1-2H3,(H,20,21)
• InChIKey: CXQGPQPVFPCFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(4-methylpyrimidin-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'-(4-methylpyrimidin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-(4-methylpyrimidin-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): 0.09631304
• LogD (pH = 7.4): 0.5566547
• Log P: 0.5689821
• Molar Refractivity: 96.4201 cm^3
• Polarizability: 36.02825 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: 1.78
• LOG S: -3.2
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2