N-(5-{[methyl(pyridin-3-ylmethyl)amino]methyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase ID: 556161
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: S(=O)(=O)(Nc1ncc(CN(Cc2cnccc2)C)cn1)c1ccccc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-23(13-15-6-5-9-19-10-15)14-16-11-20-18(21-12-16)22-26(24,25)17-7-3-2-4-8-17/h2-12H,13-14H2,1H3,(H,20,21,22)
• InChIKey: UNTDGDJYCRQBGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.7151804
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.037566543
• LogD (pH = 7.4): 1.009247
• Log P: 1.0226105
• Molar Refractivity: 100.4989 cm^3
• Polarizability: 39.14621 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.98
• LOG S: -0.42
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 6