N-(1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 780256
• Molecular Formular: C14H22N4O4S2
• Molecular Mass: 374.47888
• Monoisotopic Mass: 374.1082472
• SMILES: c1([nH]c(=O)cc(n1)C)SC(C(=O)N1CCC(NS(=O)(=O)C)CC1)C
• Canonical SMILES: O=C(C(Sc1nc(C)cc(=O)[nH]1)C)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C14H22N4O4S2/c1-9-8-12(19)16-14(15-9)23-10(2)13(20)18-6-4-11(5-7-18)17-24(3,21)22/h8,10-11,17H,4-7H2,1-3H3,(H,15,16,19)
• InChIKey: SBDPPFIKMYIBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]propanoyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]propanoyl}-4-piperidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.694987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0324504
• LogD (pH = 7.4): -1.051181
• Log P: -1.0322043
• Molar Refractivity: 93.8564 cm^3
• Polarizability: 36.488247 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.38
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 4