1-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase ID: 701188
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1c([nH]c2c1cc(NC(=O)NCCNc1ncccc1C)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCCNc1ncccc1C
• InChI: InChI=1S/C19H24N6O/c1-12(2)17-24-15-7-6-14(11-16(15)25-17)23-19(26)22-10-9-21-18-13(3)5-4-8-20-18/h4-8,11-12H,9-10H2,1-3H3,(H,20,21)(H,24,25)(H2,22,23,26)
• InChIKey: PRZAFJNOPIYYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-methylpyridin-2-yl)amino]ethyl}-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC Traditional name: 3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-1-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea
• Synonyms: N-(2-isopropyl-1H-benzimidazol-5-yl)-N'-{2-[(3-methylpyridin-2-yl)amino]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349875
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.0795907
• LogD (pH = 7.4): 2.730986
• Log P: 2.9186373
• Molar Refractivity: 104.5276 cm^3
• Polarizability: 39.5463 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.66
• LOG S: -4.04
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 6