1-(2-methyl-1,3-benzothiazol-5-yl)-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase ID: 458402
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: n1c2c(sc1C)ccc(c2)NC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1ccc2c(c1)nc(s2)C)C
• InChI: InChI=1S/C17H21N5OS/c1-11(2)9-22-10-18-7-14(22)8-19-17(23)21-13-4-5-16-15(6-13)20-12(3)24-16/h4-7,10-11H,8-9H2,1-3H3,(H2,19,21,23)
• InChIKey: UXRANBLRFBTAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-benzothiazol-5-yl)-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-(2-methyl-1,3-benzothiazol-5-yl)-3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N'-(2-methyl-1,3-benzothiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.01199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8820992
• LogD (pH = 7.4): 2.325845
• Log P: 2.3583608
• Molar Refractivity: 96.0916 cm^3
• Polarizability: 37.083546 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -3.46
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5