N-[3-(dimethylamino)phenyl]-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 780677
• Molecular Formular: C24H30N6O3S
• Molecular Mass: 482.5984
• Monoisotopic Mass: 482.21000985
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(N(C)C)ccc2)cc(c1)NCc1nc([nH]c1)C)N1CCCC1
• Canonical SMILES: O=C(c1cc(NCc2c[nH]c(n2)C)cc(c1)S(=O)(=O)N1CCCC1)Nc1cccc(c1)N(C)C
• InChI: InChI=1S/C24H30N6O3S/c1-17-25-15-21(27-17)16-26-20-11-18(12-23(14-20)34(32,33)30-9-4-5-10-30)24(31)28-19-7-6-8-22(13-19)29(2)3/h6-8,11-15,26H,4-5,9-10,16H2,1-3H3,(H,25,27)(H,28,31)
• InChIKey: QPQRZRXXSTXMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)phenyl]-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[3-(dimethylamino)phenyl]-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[3-(dimethylamino)phenyl]-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.151298
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7591361
• LogD (pH = 7.4): 1.8179368
• Log P: 1.9156727
• Molar Refractivity: 137.1921 cm^3
• Polarizability: 50.83755 Å^3
• Polar Surface Area: 110.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.46
• LOG S: -6.61
• Polar Surface Area: 110.43 Å^2
• Rotatable Bonds: 6