N-[(2,5-dimethylphenyl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 462449
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1c(ccc(c1)C)C)C1CNCCC1
• Canonical SMILES: Cc1ccc(c(c1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13-6-7-14(2)16(9-13)11-21-19-22-12-17(26(3,24)25)18(23-19)15-5-4-8-20-10-15/h6-7,9,12,15,20H,4-5,8,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: VDFIRINLSYRQNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: N-(2,5-dimethylbenzyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5874605
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9508918
• LogD (pH = 7.4): 0.30342636
• Log P: 2.1837795
• Molar Refractivity: 106.4298 cm^3
• Polarizability: 40.553185 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.53
• LOG S: -2.23
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5