1'-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 676814
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cnc(nc1)c1occc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)c1ccco1)nc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-25-7-4-16-18(24-14-23-16)20(25)5-8-26(9-6-20)13-15-11-21-19(22-12-15)17-3-2-10-27-17/h2-3,10-12,14H,4-9,13H2,1H3,(H,23,24)
• InChIKey: YXEDRQUSFZPPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-{[2-(2-furyl)pyrimidin-5-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2083097
• LogD (pH = 7.4): -0.28564596
• Log P: 0.85839427
• Molar Refractivity: 114.9006 cm^3
• Polarizability: 40.187225 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.35
• LOG S: -2.46
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 3