N-cyclopropyl-3-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 560214
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNS(=O)(=O)c2cccc(c2)C(=O)NC2CC2)nc(n1)C
• InChI: InChI=1S/C17H20N4O4S/c1-11-19-14(10-16(22)20-11)7-8-18-26(24,25)15-4-2-3-12(9-15)17(23)21-13-5-6-13/h2-4,9-10,13,18H,5-8H2,1H3,(H,21,23)(H,19,20,22)
• InChIKey: VHEZDPHORUYWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-cyclopropyl-3-{[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-cyclopropyl-3-({[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.879532
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.3323579
• LogD (pH = 7.4): 1.3310734
• Log P: 1.3323874
• Molar Refractivity: 96.6718 cm^3
• Polarizability: 37.172134 Å^3
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.49
• LOG S: -2.84
• Polar Surface Area: 121.28 Å^2
• Rotatable Bonds: 6