3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea

• ChemBase ID: 475017
• Molecular Formular: C12H14N6OS2
• Molecular Mass: 322.40916
• Monoisotopic Mass: 322.0670511
• SMILES: c12nc(cn1CCS2)CNC(=O)Nc1sc(nn1)C1CC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H14N6OS2/c19-10(15-11-17-16-9(21-11)7-1-2-7)13-5-8-6-18-3-4-20-12(18)14-8/h6-7H,1-5H2,(H2,13,15,17,19)
• InChIKey: WNWYXLGDAUPOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• IUPAC Traditional name: 3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea
• Synonyms: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-N'-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.327117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2136742
• LogD (pH = 7.4): 1.2546078
• Log P: 1.2556516
• Molar Refractivity: 83.5471 cm^3
• Polarizability: 30.46574 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4