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

• ChemBase ID: 859130
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1ccncc1)nc[nH]2)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)5-11-26-12-6-18-19(24-15-23-18)21(26)7-13-25(14-8-21)20(27)17-3-9-22-10-4-17/h3-5,9-10,15H,6-8,11-14H2,1-2H3,(H,23,24)
• InChIKey: RGHRJFSCJWDJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64659464
• LogD (pH = 7.4): 0.75180966
• Log P: 1.0884284
• Molar Refractivity: 107.7247 cm^3
• Polarizability: 40.51503 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: 0.98
• LOG S: -2.7
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3