3-[(4-methylpiperazin-1-yl)sulfonyl]-5-(pyrimidin-5-yl)benzoic acid

• ChemBase ID: 833735
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1cncnc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(cc(c1)c1cncnc1)C(=O)O
• InChI: InChI=1S/C16H18N4O4S/c1-19-2-4-20(5-3-19)25(23,24)15-7-12(6-13(8-15)16(21)22)14-9-17-11-18-10-14/h6-11H,2-5H2,1H3,(H,21,22)
• InChIKey: YTNRQSQMSQXKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-(pyrimidin-5-yl)benzoic acid
• IUPAC Traditional name: 3-(4-methylpiperazin-1-ylsulfonyl)-5-(pyrimidin-5-yl)benzoic acid
• Synonyms: 3-[(4-methylpiperazin-1-yl)sulfonyl]-5-pyrimidin-5-ylbenzoic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 3.5625303
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0598183
• LogD (pH = 7.4): -3.0230742
• Log P: -1.9962285
• Molar Refractivity: 93.1161 cm^3
• Polarizability: 37.120132 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.17
• LOG S: -2.84
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3