1-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 834357
• Molecular Formular: C18H19ClN4OS
• Molecular Mass: 374.88766
• Monoisotopic Mass: 374.09680993
• SMILES: n12c(C(=O)N3CC(CC3)N(C)C)csc1nc(c2)c1c(Cl)cccc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1csc2n1cc(n2)c1ccccc1Cl)C
• InChI: InChI=1S/C18H19ClN4OS/c1-21(2)12-7-8-22(9-12)17(24)16-11-25-18-20-15(10-23(16)18)13-5-3-4-6-14(13)19/h3-6,10-12H,7-9H2,1-2H3
• InChIKey: KGMZATAGHWOLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-{[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.48236752
• LogD (pH = 7.4): 1.1893516
• Log P: 2.615211
• Molar Refractivity: 112.4164 cm^3
• Polarizability: 39.49229 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -3.91
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2