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

• ChemBase ID: 503032
• Molecular Formular: C20H26N6O3
• Molecular Mass: 398.45884
• Monoisotopic Mass: 398.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cnc(nc1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)CC)nc[nH]2
• InChI: InChI=1S/C20H26N6O3/c1-3-16-21-10-14(11-22-16)19(28)25-8-5-20(6-9-25)18-15(23-13-24-18)4-7-26(20)17(27)12-29-2/h10-11,13H,3-9,12H2,1-2H3,(H,23,24)
• InChIKey: CBIPQEBTOLNJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(2-ethylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[1'-(2-ethylpyrimidine-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• Synonyms: 1'-[(2-ethylpyrimidin-5-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4742129
• LogD (pH = 7.4): -1.0037136
• Log P: -0.99119884
• Molar Refractivity: 107.4036 cm^3
• Polarizability: 40.316086 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.15
• LOG S: -2.43
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 4