1-[(3-methylphenyl)methyl]-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine

• ChemBase ID: 497244
• Molecular Formular: C23H29N5OS
• Molecular Mass: 423.57426
• Monoisotopic Mass: 423.20928157
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(Cc2cc(ccc2)C)CC1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N5OS/c1-18-5-4-6-19(15-18)16-25-9-11-26(12-10-25)17-20-21(22(29)27-7-2-3-8-27)24-23-28(20)13-14-30-23/h4-6,13-15H,2-3,7-12,16-17H2,1H3
• InChIKey: SELLYSBNEXSOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]-4-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• Synonyms: 5-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44854647
• LogD (pH = 7.4): 2.2004242
• Log P: 2.829303
• Molar Refractivity: 133.6773 cm^3
• Polarizability: 46.176765 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.93
• LOG S: -2.69
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 5