1-[(5-ethylpyridin-2-yl)methyl]-3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 607780
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Nc1nnc(s1)COc1ccc(cc1)C
• InChI: InChI=1S/C19H21N5O2S/c1-3-14-6-7-15(20-10-14)11-21-18(25)22-19-24-23-17(27-19)12-26-16-8-4-13(2)5-9-16/h4-10H,3,11-12H2,1-2H3,(H2,21,22,24,25)
• InChIKey: ACWQFJWFFZWFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylpyridin-2-yl)methyl]-3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[(5-ethylpyridin-2-yl)methyl]-3-[5-(4-methylphenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[(5-ethylpyridin-2-yl)methyl]-N'-{5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2105439
• LogD (pH = 7.4): 3.258754
• Log P: 3.260035
• Molar Refractivity: 106.3186 cm^3
• Polarizability: 39.475857 Å^3
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.17
• LOG S: -3.41
• Polar Surface Area: 89.03 Å^2
• Rotatable Bonds: 7