N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 487340
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: n1c(c(C(=O)NCCSCC)cnc1c1ccccc1)O
• Canonical SMILES: CCSCCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C15H17N3O2S/c1-2-21-9-8-16-14(19)12-10-17-13(18-15(12)20)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: OLWZRBGWYRRKSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(ethylsulfanyl)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide
• Synonyms: N-[2-(ethylthio)ethyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.792458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3890455
• LogD (pH = 7.4): 3.3888783
• Log P: 3.389049
• Molar Refractivity: 96.3266 cm^3
• Polarizability: 32.68657 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -3.71
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6