N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 580539
• Molecular Formular: C25H32N4OS
• Molecular Mass: 436.61278
• Monoisotopic Mass: 436.22968266
• SMILES: c1(c(n2c(n1)scc2)CN(C1c2c(CCC1)cccc2)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN(C1CCCc3c1cccc3)C)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C25H32N4OS/c1-27(21-13-9-11-19-10-5-6-12-20(19)21)18-22-23(26-25-29(22)16-17-31-25)24(30)28-14-7-3-2-4-8-15-28/h5-6,10,12,16-17,21H,2-4,7-9,11,13-15,18H2,1H3
• InChIKey: GVPUCQPFZRVBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: N-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: N-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-N-methyl-1,2,3,4-tetrahydro-1-naphthalenamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4142268
• LogD (pH = 7.4): 4.165433
• Log P: 4.7912607
• Molar Refractivity: 138.5708 cm^3
• Polarizability: 48.330265 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.65
• LOG S: -3.49
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4