N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase ID: 449267
• Molecular Formular: C19H18N6O3
• Molecular Mass: 378.38462
• Monoisotopic Mass: 378.14403847
• SMILES: n1(c2c(CNC(=O)CCC3C(=O)NC(=O)N3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(NCc1cccnc1n1cnc2c1cccc2)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C19H18N6O3/c26-16(8-7-14-18(27)24-19(28)23-14)21-10-12-4-3-9-20-17(12)25-11-22-13-5-1-2-6-15(13)25/h1-6,9,11,14H,7-8,10H2,(H,21,26)(H2,23,24,27,28)
• InChIKey: BCVZEUWAJTZXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-3-(2,5-dioxoimidazolidin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.63644
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.30658448
• LogD (pH = 7.4): 0.4465654
• Log P: 0.45127743
• Molar Refractivity: 109.7226 cm^3
• Polarizability: 39.15133 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.69
• LOG S: -2.68
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 6