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

• ChemBase ID: 479195
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: S(=O)(=O)(Nc1ncc(CN2CC(CC2)CN)cn1)c1ccccc1
• Canonical SMILES: NCC1CCN(C1)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H21N5O2S/c17-8-13-6-7-21(11-13)12-14-9-18-16(19-10-14)20-24(22,23)15-4-2-1-3-5-15/h1-5,9-10,13H,6-8,11-12,17H2,(H,18,19,20)
• InChIKey: WSZGLKJFSAYODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.81271
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5800269
• LogD (pH = 7.4): -0.78661555
• Log P: -0.46573654
• Molar Refractivity: 93.5432 cm^3
• Polarizability: 36.78128 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.18
• LOG S: -0.57
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5