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

• ChemBase ID: 357807
• Molecular Formular: C17H17N5O2S
• Molecular Mass: 355.41418
• Monoisotopic Mass: 355.11029581
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1nc(c2ncccc2)ccn1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H17N5O2S/c18-25(23,24)14-6-4-13(5-7-14)8-11-20-17-21-12-9-16(22-17)15-3-1-2-10-19-15/h1-7,9-10,12H,8,11H2,(H2,18,23,24)(H,20,21,22)
• InChIKey: NPMKXBGKMKZYED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402463
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0193605
• LogD (pH = 7.4): 2.0213063
• Log P: 2.0217183
• Molar Refractivity: 96.6229 cm^3
• Polarizability: 38.205486 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: 0.93
• LOG S: -3.14
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 6