1-methyl-1-[(3-methylpyridin-4-yl)methyl]-3-[4-(propylsulfamoyl)phenyl]urea

• ChemBase ID: 849964
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(Cc2c(cncc2)C)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N(Cc1ccncc1C)C
• InChI: InChI=1S/C18H24N4O3S/c1-4-10-20-26(24,25)17-7-5-16(6-8-17)21-18(23)22(3)13-15-9-11-19-12-14(15)2/h5-9,11-12,20H,4,10,13H2,1-3H3,(H,21,23)
• InChIKey: LMNOPMKOHAUNRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-[(3-methylpyridin-4-yl)methyl]-3-[4-(propylsulfamoyl)phenyl]urea
• IUPAC Traditional name: 1-methyl-1-[(3-methylpyridin-4-yl)methyl]-3-[4-(propylsulfamoyl)phenyl]urea
• Synonyms: 4-[({methyl[(3-methylpyridin-4-yl)methyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1949415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7784379
• LogD (pH = 7.4): 2.0480494
• Log P: 2.054022
• Molar Refractivity: 103.2152 cm^3
• Polarizability: 39.456238 Å^3
• Polar Surface Area: 91.4 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: 2.22
• LOG S: -2.54
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 6