N-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)methanesulfonamide

• ChemBase ID: 863764
• Molecular Formular: C9H17N5O2S
• Molecular Mass: 259.32858
• Monoisotopic Mass: 259.11029581
• SMILES: S(=O)(=O)(NCCNc1nc(ccn1)NCC)C
• Canonical SMILES: CCNc1ccnc(n1)NCCNS(=O)(=O)C
• InChI: InChI=1S/C9H17N5O2S/c1-3-10-8-4-5-11-9(14-8)12-6-7-13-17(2,15)16/h4-5,13H,3,6-7H2,1-2H3,(H2,10,11,12,14)
• InChIKey: QWKXZIISZAWBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)methanesulfonamide
• Synonyms: N-(2-{[4-(ethylamino)pyrimidin-2-yl]amino}ethyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.422414
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.146625
• LogD (pH = 7.4): -1.0711237
• Log P: -0.8577552
• Molar Refractivity: 69.1126 cm^3
• Polarizability: 25.41766 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.2
• LOG S: -2.11
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6