N-cycloheptyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase ID: 765630
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NC1CCCCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NC1CCCCCC1
• InChI: InChI=1S/C17H28N4O2S/c1-24(22,23)15-12-19-17(20-14-8-4-2-3-5-9-14)21-16(15)13-7-6-10-18-11-13/h12-14,18H,2-11H2,1H3,(H,19,20,21)
• InChIKey: JFPLAGBRUFMTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-cycloheptyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• Synonyms: N-cycloheptyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 37.764553 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.057745
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4584142
• LogD (pH = 7.4): -0.20424731
• Log P: 1.6763029
• Molar Refractivity: 97.35 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -2.0