4-(2,4-dioxoimidazolidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide

• ChemBase ID: 315298
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCCNc2cnccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C18H19N5O3/c24-16-12-23(18(26)22-16)15-6-4-13(5-7-15)17(25)21-10-2-9-20-14-3-1-8-19-11-14/h1,3-8,11,20H,2,9-10,12H2,(H,21,25)(H,22,24,26)
• InChIKey: CXGMQABXAMAFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[3-(pyridin-3-ylamino)propyl]benzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-[3-(3-pyridinylamino)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0646515
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6867991
• LogD (pH = 7.4): -0.39306808
• Log P: -0.37748328
• Molar Refractivity: 96.6868 cm^3
• Polarizability: 35.76601 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.01
• LOG S: -2.22
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 7