N-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methanesulfonamide

• ChemBase ID: 792297
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(nc2)NCC2OCCC2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C16H27N5O3S/c1-25(22,23)20-14-4-6-21(7-5-14)12-13-9-17-16(18-10-13)19-11-15-3-2-8-24-15/h9-10,14-15,20H,2-8,11-12H2,1H3,(H,17,18,19)
• InChIKey: OJTNQVMLBMBCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methanesulfonamide
• Synonyms: N-[1-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531523
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2809863
• LogD (pH = 7.4): -1.0218313
• Log P: -0.9136514
• Molar Refractivity: 98.0861 cm^3
• Polarizability: 37.900856 Å^3
• Polar Surface Area: 96.45 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: -0.92
• LOG S: -1.41
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 6