N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 442100
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1cnc(nc1)c1cccnc1)C1CCCCC1
• InChI: InChI=1S/C20H26N4OS/c1-2-26-12-11-24(18-8-4-3-5-9-18)20(25)17-14-22-19(23-15-17)16-7-6-10-21-13-16/h6-7,10,13-15,18H,2-5,8-9,11-12H2,1H3
• InChIKey: UYWCVWPOSYIGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-cyclohexyl-N-[2-(ethylthio)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0821314
• LogD (pH = 7.4): 3.09034
• Log P: 3.0904458
• Molar Refractivity: 117.7862 cm^3
• Polarizability: 41.507305 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.39
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 7