3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase ID: 321581
• Molecular Formular: C19H23N5O2S
• Molecular Mass: 385.48322
• Monoisotopic Mass: 385.157246
• SMILES: c12n(cc(n1)CCNC(=O)Nc1c(CN3CCOCC3)cccc1)ccs2
• Canonical SMILES: O=C(Nc1ccccc1CN1CCOCC1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C19H23N5O2S/c25-18(20-6-5-16-14-24-9-12-27-19(24)21-16)22-17-4-2-1-3-15(17)13-23-7-10-26-11-8-23/h1-4,9,12,14H,5-8,10-11,13H2,(H2,20,22,25)
• InChIKey: NURUVKLURIFJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(morpholin-4-ylmethyl)phenyl]urea
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-N'-[2-(morpholin-4-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.111804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8771792
• LogD (pH = 7.4): 1.6592531
• Log P: 1.6869457
• Molar Refractivity: 118.3558 cm^3
• Polarizability: 40.13586 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.99
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6