N-{5-[(3-aminoazepan-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

• ChemBase ID: 557206
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: S(=O)(=O)(Nc1ncc(CN2CC(N)CCCC2)cn1)c1ccccc1
• Canonical SMILES: NC1CCCCN(C1)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c18-15-6-4-5-9-22(13-15)12-14-10-19-17(20-11-14)21-25(23,24)16-7-2-1-3-8-16/h1-3,7-8,10-11,15H,4-6,9,12-13,18H2,(H,19,20,21)
• InChIKey: LBBHMGWGIIGXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(3-aminoazepan-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• IUPAC Traditional name: N-{5-[(3-aminoazepan-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide
• Synonyms: N-{5-[(3-aminoazepan-1-yl)methyl]pyrimidin-2-yl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9196205
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6038677
• LogD (pH = 7.4): 0.2651337
• Log P: 0.357215
• Molar Refractivity: 97.8052 cm^3
• Polarizability: 38.61977 Å^3
• Polar Surface Area: 101.21 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: 0.48
• LOG S: -1.24
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4