1-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one

• ChemBase ID: 567861
• Molecular Formular: C15H24N6O3S
• Molecular Mass: 368.45446
• Monoisotopic Mass: 368.16305966
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCN1C(=O)NCC1)C1CNCCC1
• Canonical SMILES: O=C1NCCN1CCNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C15H24N6O3S/c1-25(23,24)12-10-19-14(17-5-7-21-8-6-18-15(21)22)20-13(12)11-3-2-4-16-9-11/h10-11,16H,2-9H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: SBXIQOBLWGYUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one
• Synonyms: 1-(2-{[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]amino}ethyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.738826
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.7381682
• LogD (pH = 7.4): -3.4841983
• Log P: -1.6033919
• Molar Refractivity: 95.6295 cm^3
• Polarizability: 36.515247 Å^3
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.5
• LOG S: -1.92
• Polar Surface Area: 116.32 Å^2
• Rotatable Bonds: 6