5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,4-dimethyl-1,3-thiazol-2-amine

• ChemBase ID: 836770
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)c(nc(s1)NC)C
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1sc(nc1C)NC)nc[nH]2
• InChI: InChI=1S/C18H26N6OS/c1-4-24-8-5-13-15(21-11-20-13)18(24)6-9-23(10-7-18)16(25)14-12(2)22-17(19-3)26-14/h11H,4-10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: KRFLQYXLUFLHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,4-dimethyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-N,4-dimethyl-1,3-thiazol-2-amine
• Synonyms: 5-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-N,4-dimethyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.5492543
• LogD (pH = 7.4): -0.07806514
• Log P: 0.38129312
• Molar Refractivity: 104.7631 cm^3
• Polarizability: 38.696278 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.954851
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: -0.04
• LOG S: -3.2
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2