1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea

• ChemBase ID: 462056
• Molecular Formular: C10H14N6O2S
• Molecular Mass: 282.32216
• Monoisotopic Mass: 282.08989472
• SMILES: c1(scnn1)NC(=O)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1nncs1
• InChI: InChI=1S/C10H14N6O2S/c1-18-3-2-16-6-11-4-8(16)5-12-9(17)14-10-15-13-7-19-10/h4,6-7H,2-3,5H2,1H3,(H2,12,14,15,17)
• InChIKey: NPHBMIMWZFGHCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea
• IUPAC Traditional name: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-3-(1,3,4-thiadiazol-2-yl)urea
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-1,3,4-thiadiazol-2-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.239885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2088505
• LogD (pH = 7.4): -0.76893806
• Log P: -0.7369124
• Molar Refractivity: 72.684 cm^3
• Polarizability: 25.995028 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.91
• LOG S: -1.79
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6