5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-N-[(3-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 493673
• Molecular Formular: C22H30N6O3S
• Molecular Mass: 458.577
• Monoisotopic Mass: 458.21000985
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)NCc2ncccc2C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)NCc1ncccc1C)C
• InChI: InChI=1S/C22H30N6O3S/c1-14(2)10-20-25-18-12-16(26-32(30,31)27(4)5)11-17(21(18)28(20)6)22(29)24-13-19-15(3)8-7-9-23-19/h7-9,11-12,14,26H,10,13H2,1-6H3,(H,24,29)
• InChIKey: DYBKAORETCFKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylsulfamoyl)amino]-1-methyl-2-(2-methylpropyl)-N-[(3-methylpyridin-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-[(dimethylsulfamoyl)amino]-3-methyl-2-(2-methylpropyl)-N-[(3-methylpyridin-2-yl)methyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-{[(dimethylamino)sulfonyl]amino}-2-isobutyl-1-methyl-N-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.448488
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0819323
• LogD (pH = 7.4): 1.564103
• Log P: 1.5788157
• Molar Refractivity: 124.2835 cm^3
• Polarizability: 49.342426 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.7
• LOG S: -6.12
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 5