1-(5-methanesulfonamido-2-methylphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase ID: 346631
• Molecular Formular: C17H25N5O3S
• Molecular Mass: 379.4771
• Monoisotopic Mass: 379.16781069
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N(Cc2n(ccn2)C)CCC)c(cc1)C)C
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1C)NS(=O)(=O)C)Cc1nccn1C
• InChI: InChI=1S/C17H25N5O3S/c1-5-9-22(12-16-18-8-10-21(16)3)17(23)19-15-11-14(7-6-13(15)2)20-26(4,24)25/h6-8,10-11,20H,5,9,12H2,1-4H3,(H,19,23)
• InChIKey: HMYLWJARKOMFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methanesulfonamido-2-methylphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC Traditional name: 1-(5-methanesulfonamido-2-methylphenyl)-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• Synonyms: N-[4-methyl-3-({[[(1-methyl-1H-imidazol-2-yl)methyl](propyl)amino]carbonyl}amino)phenyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.025959
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.44535336
• LogD (pH = 7.4): 0.9749616
• Log P: 0.99349934
• Molar Refractivity: 102.1792 cm^3
• Polarizability: 38.988865 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -3.32
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6