N,N-diethyl-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-amine

• ChemBase ID: 483026
• Molecular Formular: C21H26N4O2S
• Molecular Mass: 398.52174
• Monoisotopic Mass: 398.17764709
• SMILES: n12c(C(=O)N3CC(CC3)N(CC)CC)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)OC)CC
• InChI: InChI=1S/C21H26N4O2S/c1-4-23(5-2)16-9-10-24(12-16)20(26)19-14-28-21-22-18(13-25(19)21)15-7-6-8-17(11-15)27-3/h6-8,11,13-14,16H,4-5,9-10,12H2,1-3H3
• InChIKey: NNULBTPIJJDCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.77910745
• LogD (pH = 7.4): 0.6117354
• Log P: 2.567111
• Molar Refractivity: 123.572 cm^3
• Polarizability: 43.810165 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.36
• LOG S: -3.63
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2