5-butyl-1'-(2-methylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 314922
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cnc(nc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-3-4-8-26-9-5-17-18(24-14-23-17)20(26)6-10-25(11-7-20)19(27)16-12-21-15(2)22-13-16/h12-14H,3-11H2,1-2H3,(H,23,24)
• InChIKey: SQNZUIFYZVCUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9137632
• LogD (pH = 7.4): -0.27213302
• Log P: 0.5395564
• Molar Refractivity: 105.9257 cm^3
• Polarizability: 39.800274 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.29
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4