4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase ID: 572462
• Molecular Formular: C16H15N5O2S
• Molecular Mass: 341.3876
• Monoisotopic Mass: 341.09464575
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(c3cnccc3)ccn2)cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C16H15N5O2S/c17-24(22,23)14-5-3-12(4-6-14)10-20-16-19-9-7-15(21-16)13-2-1-8-18-11-13/h1-9,11H,10H2,(H2,17,22,23)(H,19,20,21)
• InChIKey: XLAYUKBUSAIAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)benzenesulfonamide
• Synonyms: 4-({[4-(3-pyridinyl)-2-pyrimidinyl]amino}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.217239
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3208673
• LogD (pH = 7.4): 1.3462803
• Log P: 1.3472067
• Molar Refractivity: 92.2399 cm^3
• Polarizability: 36.43324 Å^3
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -2.36
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 5