3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 613929
• Molecular Formular: C12H14N6OS2
• Molecular Mass: 322.40916
• Monoisotopic Mass: 322.0670511
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)Nc1sc(nn1)C
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C12H14N6OS2/c1-6-7(2)20-12-14-9(5-18(6)12)4-13-10(19)15-11-17-16-8(3)21-11/h5H,4H2,1-3H3,(H2,13,15,17,19)
• InChIKey: SEWGPGLDVAKJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.340342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1095153
• LogD (pH = 7.4): 1.1537453
• Log P: 1.1548196
• Molar Refractivity: 95.4904 cm^3
• Polarizability: 29.953945 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.03
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 3