N-{1-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase ID: 779981
• Molecular Formular: C16H19N5O4S
• Molecular Mass: 377.41816
• Monoisotopic Mass: 377.11577511
• SMILES: c1(C(=O)N2CCC(NS(=O)(=O)C)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H19N5O4S/c1-26(24,25)20-11-5-8-21(9-6-11)16(23)12-10-18-14(19-15(12)22)13-4-2-3-7-17-13/h2-4,7,10-11,20H,5-6,8-9H2,1H3,(H,18,19,22)
• InChIKey: WLNMZYNDMRSZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC Traditional name: N-{1-[4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}methanesulfonamide
• Synonyms: N-{1-[(4-hydroxy-2-pyridin-2-ylpyrimidin-5-yl)carbonyl]piperidin-4-yl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.562825
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5375516
• LogD (pH = 7.4): 0.53729904
• Log P: 0.53758764
• Molar Refractivity: 105.1973 cm^3
• Polarizability: 37.09546 Å^3
• Polar Surface Area: 125.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.22
• LOG S: -2.22
• Polar Surface Area: 125.38 Å^2
• Rotatable Bonds: 3