3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase ID: 371282
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: C(=O)(Nc1c(SCCC)cccc1)N(Cc1cnc(nc1)N)C
• Canonical SMILES: CCCSc1ccccc1NC(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C16H21N5OS/c1-3-8-23-14-7-5-4-6-13(14)20-16(22)21(2)11-12-9-18-15(17)19-10-12/h4-7,9-10H,3,8,11H2,1-2H3,(H,20,22)(H2,17,18,19)
• InChIKey: OKVUNLBPIBTCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC Traditional name: 3-[(2-aminopyrimidin-5-yl)methyl]-3-methyl-1-[2-(propylsulfanyl)phenyl]urea
• Synonyms: N-[(2-aminopyrimidin-5-yl)methyl]-N-methyl-N'-[2-(propylthio)phenyl]urea

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.0
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.62

JChem

• Molar Refractivity: 97.3951 cm^3
• Polarizability: 35.699368 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.443258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.376968
• LogD (pH = 7.4): 2.3793213
• Log P: 2.3793552