1-(2-hydroxypyridin-3-yl)-3-(2-methoxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 547155
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: C(=O)(Nc1c(nccc1)O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1cccnc1O)Cc1nccs1
• InChI: InChI=1S/C13H16N4O3S/c1-20-7-6-17(9-11-14-5-8-21-11)13(19)16-10-3-2-4-15-12(10)18/h2-5,8H,6-7,9H2,1H3,(H,15,18)(H,16,19)
• InChIKey: DTNASKOSJLEGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxypyridin-3-yl)-3-(2-methoxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 1-(2-hydroxypyridin-3-yl)-3-(2-methoxyethyl)-3-(1,3-thiazol-2-ylmethyl)urea
• Synonyms: N'-(2-hydroxypyridin-3-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.428585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8071612
• LogD (pH = 7.4): 0.8070383
• Log P: 0.8074394
• Molar Refractivity: 79.7201 cm^3
• Polarizability: 29.747929 Å^3
• Polar Surface Area: 87.58 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: 0.36
• LOG S: -1.76
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6