2-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-2,3-dihydro-1H-isoindole

• ChemBase ID: 421196
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(N2Cc3c(C2)cccc3)c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)N1Cc2c(C1)cccc2)S(=O)(=O)C
• InChI: InChI=1S/C14H15N3O2S/c1-10-15-7-13(20(2,18)19)14(16-10)17-8-11-5-3-4-6-12(11)9-17/h3-7H,8-9H2,1-2H3
• InChIKey: WKDUSLCOHYJELT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-(5-methanesulfonyl-2-methylpyrimidin-4-yl)-1,3-dihydroisoindole
• Synonyms: 2-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]isoindoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.54358
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.723358
• LogD (pH = 7.4): 1.7235572
• Log P: 1.7235597
• Molar Refractivity: 79.2596 cm^3
• Polarizability: 29.979706 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.53
• LOG S: -3.35
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2