N-ethyl-4-hydroxy-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 733795
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: c1(c(nc(nc1)c1cnccc1)O)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cccnc1)CCSc1ccccc1
• InChI: InChI=1S/C20H20N4O2S/c1-2-24(11-12-27-16-8-4-3-5-9-16)20(26)17-14-22-18(23-19(17)25)15-7-6-10-21-13-15/h3-10,13-14H,2,11-12H2,1H3,(H,22,23,25)
• InChIKey: KBTAMSKCIXGRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-hydroxy-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-4-hydroxy-N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-ethyl-4-hydroxy-N-[2-(phenylthio)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.742482
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.943518
• LogD (pH = 7.4): 3.9512
• Log P: 3.9514945
• Molar Refractivity: 118.9424 cm^3
• Polarizability: 41.37032 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.48
• LOG S: -4.09
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 7