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

• ChemBase ID: 864224
• Molecular Formular: C19H29N5O3S2
• Molecular Mass: 439.59526
• Monoisotopic Mass: 439.17118181
• SMILES: S(=O)(=O)(Nc1cc2nc(n(c2c(C(=O)N2CCSCC2)c1)C)CC(C)C)N(C)C
• Canonical SMILES: CC(Cc1nc2c(n1C)c(cc(c2)NS(=O)(=O)N(C)C)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C19H29N5O3S2/c1-13(2)10-17-20-16-12-14(21-29(26,27)22(3)4)11-15(18(16)23(17)5)19(25)24-6-8-28-9-7-24/h11-13,21H,6-10H2,1-5H3
• InChIKey: YEXAFJFSKNSDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444602
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6317906
• LogD (pH = 7.4): 1.0483565
• Log P: 1.0619565
• Molar Refractivity: 117.5656 cm^3
• Polarizability: 46.74989 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -5.35
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3