4-(2-{[6-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide

• ChemBase ID: 753740
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1cc(N2CCOCC2)ncn1)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCNc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O3S/c17-25(22,23)14-3-1-13(2-4-14)5-6-18-15-11-16(20-12-19-15)21-7-9-24-10-8-21/h1-4,11-12H,5-10H2,(H2,17,22,23)(H,18,19,20)
• InChIKey: MKMQYTFGYPJFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[6-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-{[6-(morpholin-4-yl)pyrimidin-4-yl]amino}ethyl)benzenesulfonamide
• Synonyms: 4-{2-[(6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.40277
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.18322705
• LogD (pH = 7.4): 1.070729
• Log P: 1.2201371
• Molar Refractivity: 98.5717 cm^3
• Polarizability: 36.666836 Å^3
• Polar Surface Area: 110.44 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: 1.32
• LOG S: -2.98
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 6