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

• ChemBase ID: 690496
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nc(nc(c1)C(C)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1cc(nc(n1)C)C(C)C)nc[nH]2
• InChI: InChI=1S/C21H30N6O2/c1-14(2)17-11-18(25-15(3)24-17)26-9-6-21(7-10-26)20-16(22-13-23-20)5-8-27(21)19(28)12-29-4/h11,13-14H,5-10,12H2,1-4H3,(H,22,23)
• InChIKey: NZLQJYBBUGMDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{1'-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC Traditional name: 1-[1'-(6-isopropyl-2-methylpyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• Synonyms: 1'-(6-isopropyl-2-methylpyrimidin-4-yl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349956
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32852763
• LogD (pH = 7.4): 1.2386131
• Log P: 1.3261235
• Molar Refractivity: 112.4399 cm^3
• Polarizability: 42.171074 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -3.11
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 4