1-{3-[(diethylamino)methyl]phenyl}-3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea

• ChemBase ID: 458023
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: c12nc(cn1ncs2)C(NC(=O)Nc1cc(CN(CC)CC)ccc1)C
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)NC(c1cn2c(n1)scn2)C)CC
• InChI: InChI=1S/C18H24N6OS/c1-4-23(5-2)10-14-7-6-8-15(9-14)21-17(25)20-13(3)16-11-24-18(22-16)26-12-19-24/h6-9,11-13H,4-5,10H2,1-3H3,(H2,20,21,25)
• InChIKey: GJLUVYZGGIDVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(diethylamino)methyl]phenyl}-3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea
• IUPAC Traditional name: 1-{3-[(diethylamino)methyl]phenyl}-3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea
• Synonyms: N-{3-[(diethylamino)methyl]phenyl}-N'-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.438012
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26312548
• LogD (pH = 7.4): 1.3288894
• Log P: 2.94026
• Molar Refractivity: 126.6697 cm^3
• Polarizability: 39.290245 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.21
• LOG S: -3.8
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 7