N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 396219
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1ncc[nH]1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1ncc[nH]1
• InChI: InChI=1S/C15H22N6O2S/c1-21(10-13-17-6-7-18-13)15-19-9-12(24(2,22)23)14(20-15)11-4-3-5-16-8-11/h6-7,9,11,16H,3-5,8,10H2,1-2H3,(H,17,18)
• InChIKey: FRMNQQQGKAZVKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: N-(1H-imidazol-2-ylmethyl)-N-methyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607377
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.0171685
• LogD (pH = 7.4): -2.15603
• Log P: -0.25310105
• Molar Refractivity: 92.864 cm^3
• Polarizability: 35.727253 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.26
• LOG S: -1.83
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 5