N-{[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 579913
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(NCC1CN(c2nc(ncc2)N)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)c1ccnc(n1)N
• InChI: InChI=1S/C17H23N5O3S/c1-25-14-4-6-15(7-5-14)26(23,24)20-11-13-3-2-10-22(12-13)16-8-9-19-17(18)21-16/h4-9,13,20H,2-3,10-12H2,1H3,(H2,18,19,21)
• InChIKey: GMHYGJNZRWAKHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-{[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• Synonyms: N-{[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452924
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.269978
• LogD (pH = 7.4): 1.3380167
• Log P: 1.5861725
• Molar Refractivity: 101.8688 cm^3
• Polarizability: 38.563473 Å^3
• Polar Surface Area: 110.44 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: 2.23
• LOG S: -3.86
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 5