dimethyl({[1-methyl-7-(4-methylpiperazine-1-carbonyl)-2-(2-methylpropyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine

• ChemBase ID: 340847
• Molecular Formular: C20H32N6O3S
• Molecular Mass: 436.57148
• Monoisotopic Mass: 436.22565991
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2CCN(CC2)C)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C20H32N6O3S/c1-14(2)11-18-21-17-13-15(22-30(28,29)23(3)4)12-16(19(17)25(18)6)20(27)26-9-7-24(5)8-10-26/h12-14,22H,7-11H2,1-6H3
• InChIKey: OHYGLBDNSPZEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[1-methyl-7-(4-methylpiperazine-1-carbonyl)-2-(2-methylpropyl)-1H-1,3-benzodiazol-5-yl]sulfamoyl})amine
• IUPAC Traditional name: dimethyl({[1-methyl-7-(4-methylpiperazine-1-carbonyl)-2-(2-methylpropyl)-1,3-benzodiazol-5-yl]sulfamoyl})amine
• Synonyms: N'-{2-isobutyl-1-methyl-7-[(4-methyl-1-piperazinyl)carbonyl]-1H-benzimidazol-5-yl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.445877
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3171562
• LogD (pH = 7.4): 0.4043641
• Log P: 0.5479173
• Molar Refractivity: 118.2556 cm^3
• Polarizability: 47.051495 Å^3
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.87
• LOG S: -3.38
• Polar Surface Area: 90.78 Å^2
• Rotatable Bonds: 3