2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide

• ChemBase ID: 722545
• Molecular Formular: C16H17Cl2N3O2S
• Molecular Mass: 386.29608
• Monoisotopic Mass: 385.04185316
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H17Cl2N3O2S/c1-24-7-3-6-19-15(22)11-9-20-14(21-16(11)23)8-10-12(17)4-2-5-13(10)18/h2,4-5,9H,3,6-8H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: REUIARAKNASCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[3-(methylsulfanyl)propyl]pyrimidine-5-carboxamide
• Synonyms: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[3-(methylthio)propyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.863126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.464141
• LogD (pH = 7.4): 4.4639983
• Log P: 4.4641433
• Molar Refractivity: 99.785 cm^3
• Polarizability: 37.58663 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.52
• LOG S: -5.02
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 7