3-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-methyl-1-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 361225
• Molecular Formular: C12H12N6OS
• Molecular Mass: 288.32828
• Monoisotopic Mass: 288.07933003
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)Nc1scnn1)C
• Canonical SMILES: O=C(N(Cc1cnc2n1cccc2)C)Nc1nncs1
• InChI: InChI=1S/C12H12N6OS/c1-17(12(19)15-11-16-14-8-20-11)7-9-6-13-10-4-2-3-5-18(9)10/h2-6,8H,7H2,1H3,(H,15,16,19)
• InChIKey: UTUZGOQOLHMEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-methyl-1-(1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 3-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-methyl-1-(1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-N'-1,3,4-thiadiazol-2-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.202817
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42371032
• LogD (pH = 7.4): 0.18861389
• Log P: 0.21483672
• Molar Refractivity: 78.5641 cm^3
• Polarizability: 27.747164 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -2.88
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3