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

• ChemBase ID: 766663
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1csc(n1)C)nc[nH]2)C
• InChI: InChI=1S/C19H27N5OS/c1-13(2)10-24-7-4-15-17(21-12-20-15)19(24)5-8-23(9-6-19)18(25)16-11-26-14(3)22-16/h11-13H,4-10H2,1-3H3,(H,20,21)
• InChIKey: ZMMIAVDNDUDUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1026051
• LogD (pH = 7.4): 0.46480224
• Log P: 1.3568656
• Molar Refractivity: 103.7847 cm^3
• Polarizability: 39.38369 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.68
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3