4-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]-2-(propan-2-yl)pyrimidine

• ChemBase ID: 847389
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(c(ncn1CCS(=O)(=O)C)c1ccccc1)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1n(cnc1c1ccccc1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-14(2)19-20-10-9-16(22-19)18-17(15-7-5-4-6-8-15)21-13-23(18)11-12-26(3,24)25/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: ISIYJGJQCASYQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-[3-(2-methanesulfonylethyl)-5-phenylimidazol-4-yl]pyrimidine
• Synonyms: 2-isopropyl-4-{1-[2-(methylsulfonyl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4573526
• LogD (pH = 7.4): 2.5247526
• Log P: 2.525692
• Molar Refractivity: 101.8729 cm^3
• Polarizability: 42.41581 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -4.14
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 6