1-(3-hydroxypropyl)-3-[2-(propan-2-ylsulfanyl)phenyl]-1-(pyridin-3-ylmethyl)urea

• ChemBase ID: 561684
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: C(=O)(Nc1c(SC(C)C)cccc1)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)Nc1ccccc1SC(C)C)Cc1cccnc1
• InChI: InChI=1S/C19H25N3O2S/c1-15(2)25-18-9-4-3-8-17(18)21-19(24)22(11-6-12-23)14-16-7-5-10-20-13-16/h3-5,7-10,13,15,23H,6,11-12,14H2,1-2H3,(H,21,24)
• InChIKey: OYBMZFJNIGDRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypropyl)-3-[2-(propan-2-ylsulfanyl)phenyl]-1-(pyridin-3-ylmethyl)urea
• IUPAC Traditional name: 1-(3-hydroxypropyl)-3-[2-(isopropylsulfanyl)phenyl]-1-(pyridin-3-ylmethyl)urea
• Synonyms: N-(3-hydroxypropyl)-N'-[2-(isopropylthio)phenyl]-N-(pyridin-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.415729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3232358
• LogD (pH = 7.4): 2.3944523
• Log P: 2.3954654
• Molar Refractivity: 105.0292 cm^3
• Polarizability: 39.75002 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -2.2
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 8