N-benzyl{[1-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-4-yl]amino}sulfonamide

• ChemBase ID: 366654
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: n1c(cc(=O)[nH]c1N)N1CCC(NS(=O)(=O)NCc2ccccc2)CC1
• Canonical SMILES: O=c1cc(nc([nH]1)N)N1CCC(CC1)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H22N6O3S/c17-16-19-14(10-15(23)20-16)22-8-6-13(7-9-22)21-26(24,25)18-11-12-4-2-1-3-5-12/h1-5,10,13,18,21H,6-9,11H2,(H3,17,19,20,23)
• InChIKey: MDRPKCKXRSQMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl{[1-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-4-yl]amino}sulfonamide
• IUPAC Traditional name: N-benzyl{[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]amino}sulfonamide
• Synonyms: N-[1-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-4-yl]-N'-benzylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.044857
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.51565635
• LogD (pH = 7.4): -0.46346492
• Log P: -0.45387584
• Molar Refractivity: 107.8644 cm^3
• Polarizability: 38.148712 Å^3
• Polar Surface Area: 128.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.18
• LOG S: -3.42
• Polar Surface Area: 133.21 Å^2
• Rotatable Bonds: 4