1-[2-(ethylsulfanyl)phenyl]-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase ID: 478025
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1NC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H21N5O2S/c1-3-24-13-7-5-4-6-12(13)20-16(23)18-9-8-17-15-19-11(2)10-14(22)21-15/h4-7,10H,3,8-9H2,1-2H3,(H2,18,20,23)(H2,17,19,21,22)
• InChIKey: HBDXTQKVRGTUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(ethylsulfanyl)phenyl]-3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC Traditional name: 1-[2-(ethylsulfanyl)phenyl]-3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• Synonyms: N-[2-(ethylthio)phenyl]-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101794
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.4860095
• LogD (pH = 7.4): 1.4971871
• Log P: 1.5050282
• Molar Refractivity: 98.8243 cm^3
• Polarizability: 36.24432 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.48
• LOG S: -3.0
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 7