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

• ChemBase ID: 691504
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1c([nH]c2c1cc(NC(=O)NCCCNc1cnccc1)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCCCNc1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-13(2)18-24-16-7-6-14(11-17(16)25-18)23-19(26)22-10-4-9-21-15-5-3-8-20-12-15/h3,5-8,11-13,21H,4,9-10H2,1-2H3,(H,24,25)(H2,22,23,26)
• InChIKey: KFXUSPNBQWXJGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.351354
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.97528034
• LogD (pH = 7.4): 1.8471442
• Log P: 1.8707181
• Molar Refractivity: 104.0383 cm^3
• Polarizability: 39.623985 Å^3
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.09
• LOG S: -2.7
• Polar Surface Area: 94.73 Å^2
• Rotatable Bonds: 7