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

• ChemBase ID: 452054
• Molecular Formular: C18H23N5OS2
• Molecular Mass: 389.53812
• Monoisotopic Mass: 389.13440238
• SMILES: c1(nc2n(c1CNCCCc1c(ncs1)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCc1scnc1C)ccs2)N1CCCC1
• InChI: InChI=1S/C18H23N5OS2/c1-13-15(26-12-20-13)5-4-6-19-11-14-16(17(24)22-7-2-3-8-22)21-18-23(14)9-10-25-18/h9-10,12,19H,2-8,11H2,1H3
• InChIKey: JXWKOXRVGLNPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methyl-1,3-thiazol-5-yl)propyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC Traditional name: [3-(4-methyl-1,3-thiazol-5-yl)propyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• Synonyms: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-propanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1220824
• LogD (pH = 7.4): 0.52267545
• Log P: 1.7415463
• Molar Refractivity: 116.3853 cm^3
• Polarizability: 39.441547 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -4.51
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 7