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

• ChemBase ID: 627277
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(c1c(nccn1)OC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1nccnc1OC)nc[nH]2
• InChI: InChI=1S/C19H28N6O/c1-3-4-10-25-11-5-15-16(23-14-22-15)19(25)6-12-24(13-7-19)17-18(26-2)21-9-8-20-17/h8-9,14H,3-7,10-13H2,1-2H3,(H,22,23)
• InChIKey: IIFCCTQASIJEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6465123
• LogD (pH = 7.4): 0.9104511
• Log P: 1.6747041
• Molar Refractivity: 102.9702 cm^3
• Polarizability: 38.8564 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -3.44
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 5