5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

• ChemBase ID: 399260
• Molecular Formular: C15H22N6O2S
• Molecular Mass: 350.43918
• Monoisotopic Mass: 350.15249497
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCn1nccc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCn1cccn1
• InChI: InChI=1S/C15H22N6O2S/c1-24(22,23)13-11-18-15(17-7-9-21-8-3-6-19-21)20-14(13)12-4-2-5-16-10-12/h3,6,8,11-12,16H,2,4-5,7,9-10H2,1H3,(H,17,18,20)
• InChIKey: MAAAMAOCYAIVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(pyrazol-1-yl)ethyl]pyrimidin-2-amine
• Synonyms: 5-(methylsulfonyl)-4-piperidin-3-yl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881907
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4728549
• LogD (pH = 7.4): -2.218722
• Log P: -0.33795542
• Molar Refractivity: 104.7272 cm^3
• Polarizability: 35.646084 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.91
• LOG S: -1.28
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 6