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

• ChemBase ID: 831925
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1nc(c2ccncc2)ccn1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H17N5O2S/c18-25(23,24)15-3-1-13(2-4-15)5-11-20-17-21-12-8-16(22-17)14-6-9-19-10-7-14/h1-4,6-10,12H,5,11H2,(H2,18,23,24)(H,20,21,22)
• InChIKey: RRWPVSSKQUPDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402465
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.612775
• LogD (pH = 7.4): 1.6351882
• Log P: 1.635868
• Molar Refractivity: 96.9949 cm^3
• Polarizability: 38.198387 Å^3
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -3.14
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 6