3-{[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-N-(pyrimidin-4-ylmethyl)benzamide

• ChemBase ID: 346436
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N[C@@H](C(C)C)CO)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: OC[C@H](C(C)C)NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccncn1
• InChI: InChI=1S/C17H22N4O4S/c1-12(2)16(10-22)21-26(24,25)15-5-3-4-13(8-15)17(23)19-9-14-6-7-18-11-20-14/h3-8,11-12,16,21-22H,9-10H2,1-2H3,(H,19,23)/t16-/m1/s1
• InChIKey: LVEKMVLFLUCXAG-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-N-(pyrimidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl}-N-(pyrimidin-4-ylmethyl)benzamide
• Synonyms: 3-({[(1S)-1-(hydroxymethyl)-2-methylpropyl]amino}sulfonyl)-N-(pyrimidin-4-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.865405
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.37363222
• LogD (pH = 7.4): 0.37235647
• Log P: 0.3736719
• Molar Refractivity: 97.5491 cm^3
• Polarizability: 37.97042 Å^3
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.15
• LOG S: -3.4
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 7