2-(4-methanesulfonylphenyl)-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase ID: 500638
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: S(=O)(=O)(c1ccc(c2nc(NC(C)C)ccn2)cc1)C
• Canonical SMILES: CC(Nc1ccnc(n1)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C14H17N3O2S/c1-10(2)16-13-8-9-15-14(17-13)11-4-6-12(7-5-11)20(3,18)19/h4-10H,1-3H3,(H,15,16,17)
• InChIKey: WXUSCXMSZYHUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-isopropyl-2-(4-methanesulfonylphenyl)pyrimidin-4-amine
• Synonyms: N-isopropyl-2-[4-(methylsulfonyl)phenyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.674215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9610956
• LogD (pH = 7.4): 2.193976
• Log P: 2.1979578
• Molar Refractivity: 91.8117 cm^3
• Polarizability: 31.452051 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -2.97
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 4