N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase ID: 332762
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc2n(c1)ccs2)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H21N5OS/c1-11(2)14-17-6-7-21(14)12(3)15(22)18-5-4-13-10-20-8-9-23-16(20)19-13/h6-12H,4-5H2,1-3H3,(H,18,22)
• InChIKey: YORMMLMZWFNWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(2-isopropylimidazol-1-yl)propanamide
• Synonyms: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.002547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80141014
• LogD (pH = 7.4): 1.6386085
• Log P: 1.7714823
• Molar Refractivity: 101.0932 cm^3
• Polarizability: 34.266903 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -3.5
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 6