5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridine-2,4-diol

• ChemBase ID: 442222
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1c(cc(nc1)O)O)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cnc(cc1O)O)nc[nH]2
• InChI: InChI=1S/C19H25N5O3/c1-2-6-24-7-3-14-17(22-12-21-14)19(24)4-8-23(9-5-19)18(27)13-11-20-16(26)10-15(13)25/h10-12H,2-9H2,1H3,(H,21,22)(H2,20,25,26)
• InChIKey: KUBYZWVRGPTCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridine-2,4-diol
• IUPAC Traditional name: 5-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridine-2,4-diol
• Synonyms: 5-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyridine-2,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.954131
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9673216
• LogD (pH = 7.4): 0.5382611
• Log P: 0.852775
• Molar Refractivity: 102.1544 cm^3
• Polarizability: 38.32862 Å^3
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.77
• LOG S: -1.71
• Polar Surface Area: 105.58 Å^2
• Rotatable Bonds: 3