N-[(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide

• ChemBase ID: 866105
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: S(=O)(=O)(NCC1CN(Cc2cnc(nc2)N2CCCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C15H25N5O2S/c1-23(21,22)18-10-13-4-7-19(11-13)12-14-8-16-15(17-9-14)20-5-2-3-6-20/h8-9,13,18H,2-7,10-12H2,1H3
• InChIKey: DTLYFFPXCSEJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• IUPAC Traditional name: N-[(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)methyl]methanesulfonamide
• Synonyms: N-({1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.295212
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.071651
• LogD (pH = 7.4): -0.50620854
• Log P: -0.23358841
• Molar Refractivity: 91.7254 cm^3
• Polarizability: 35.343822 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.2
• LOG S: -2.15
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5