4-(2-{[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]amino}ethyl)benzene-1-sulfonamide

• ChemBase ID: 512707
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC1CCN(c2nc(ccn2)C)CC1)N
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H25N5O2S/c1-14-6-10-21-18(22-14)23-12-8-16(9-13-23)20-11-7-15-2-4-17(5-3-15)26(19,24)25/h2-6,10,16,20H,7-9,11-13H2,1H3,(H2,19,24,25)
• InChIKey: QCWQWVQZPSCUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]amino}ethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-{[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]amino}ethyl)benzenesulfonamide
• Synonyms: 4-(2-{[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]amino}ethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.576327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0069714
• LogD (pH = 7.4): -1.2975225
• Log P: 0.793615
• Molar Refractivity: 103.3703 cm^3
• Polarizability: 39.92861 Å^3
• Polar Surface Area: 101.21 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: 1.51
• LOG S: -2.22
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6