5-(2-methylpropyl)-1'-(6-methylpyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 821209
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cnc(cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)C)nc[nH]2)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)13-26-9-6-18-19(24-14-23-18)21(26)7-10-25(11-8-21)20(27)17-5-4-16(3)22-12-17/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: GCDVKRFWQULFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylpropyl)-1'-(6-methylpyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-(2-methylpropyl)-1'-(6-methylpyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-[(6-methylpyridin-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4402356
• LogD (pH = 7.4): 0.15421757
• Log P: 1.1028556
• Molar Refractivity: 106.9422 cm^3
• Polarizability: 40.68066 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -3.0
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3