N-[2-(phenylsulfanyl)ethyl]-N-(propan-2-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 314446
• Molecular Formular: C21H22N4OS
• Molecular Mass: 378.49058
• Monoisotopic Mass: 378.15143234
• SMILES: C(=O)(c1cnc(nc1)c1ncccc1)N(C(C)C)CCSc1ccccc1
• Canonical SMILES: CC(N(C(=O)c1cnc(nc1)c1ccccn1)CCSc1ccccc1)C
• InChI: InChI=1S/C21H22N4OS/c1-16(2)25(12-13-27-18-8-4-3-5-9-18)21(26)17-14-23-20(24-15-17)19-10-6-7-11-22-19/h3-11,14-16H,12-13H2,1-2H3
• InChIKey: WYILZGXOTRYUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.75214
• LogD (pH = 7.4): 3.7521772
• Log P: 3.7521775
• Molar Refractivity: 120.6948 cm^3
• Polarizability: 42.619877 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: 3.02
• LOG S: -4.54
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 7