N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-sulfamoylbenzamide

• ChemBase ID: 723870
• Molecular Formular: C14H16N4O3S
• Molecular Mass: 320.36684
• Monoisotopic Mass: 320.09431139
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nc(cc(n2)C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H16N4O3S/c1-9-7-10(2)18-13(17-9)8-16-14(19)11-3-5-12(6-4-11)22(15,20)21/h3-7H,8H2,1-2H3,(H,16,19)(H2,15,20,21)
• InChIKey: QITFIIZAUCMWCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3237232
• LogD (pH = 7.4): 0.32291532
• Log P: 0.32403967
• Molar Refractivity: 82.1616 cm^3
• Polarizability: 31.67026 Å^3
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.07
• LOG S: -3.66
• Polar Surface Area: 115.04 Å^2
• Rotatable Bonds: 4