5-methanesulfonyl-4-(piperidin-3-yl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 750257
• Molecular Formular: C14H22N4O2S
• Molecular Mass: 310.41508
• Monoisotopic Mass: 310.14634696
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N1CCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCCC1
• InChI: InChI=1S/C14H22N4O2S/c1-21(19,20)12-10-16-14(18-7-2-3-8-18)17-13(12)11-5-4-6-15-9-11/h10-11,15H,2-9H2,1H3
• InChIKey: HGCRXJNUTMLAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-4-(piperidin-3-yl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-methanesulfonyl-4-(piperidin-3-yl)-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-(methylsulfonyl)-4-piperidin-3-yl-2-pyrrolidin-1-ylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.60466
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6608043
• LogD (pH = 7.4): -1.4053615
• Log P: 0.47352687
• Molar Refractivity: 83.5106 cm^3
• Polarizability: 32.256115 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -0.98
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3