1-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 353218
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NCCc1nc2n(c1)cccc2)(C)C
• InChI: InChI=1S/C17H22N6OS/c1-4-17(2,3)14-21-22-16(25-14)20-15(24)18-9-8-12-11-23-10-6-5-7-13(23)19-12/h5-7,10-11H,4,8-9H2,1-3H3,(H2,18,20,22,24)
• InChIKey: MGHXXVFSEANODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.335767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.028399
• LogD (pH = 7.4): 2.7298923
• Log P: 2.756814
• Molar Refractivity: 100.7112 cm^3
• Polarizability: 36.824715 Å^3
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -4.55
• Polar Surface Area: 84.21 Å^2
• Rotatable Bonds: 6