N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 387980
• Molecular Formular: C21H29N5O4S
• Molecular Mass: 447.55106
• Monoisotopic Mass: 447.19402543
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2nc(cc(n2)C)C)cc1)N(C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H29N5O4S/c1-15-13-16(2)24-20(23-15)14-22-21(27)17-5-7-18(8-6-17)30-19-9-11-26(12-10-19)31(28,29)25(3)4/h5-8,13,19H,9-12,14H2,1-4H3,(H,22,27)
• InChIKey: COGAWIPNXITQTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}benzamide
• Synonyms: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7657995
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.3912083
• LogD (pH = 7.4): 0.3915084
• Log P: 0.39151224
• Molar Refractivity: 118.3583 cm^3
• Polarizability: 46.05584 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.54
• LOG S: -6.28
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5