5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 744317
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1cccnc1N)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c20-16-13(3-1-8-22-16)12-25-9-5-14(6-10-25)19(15-4-2-7-21-11-15)17(26)23-18(27)24-19/h1-4,7-8,11,14H,5-6,9-10,12H2,(H2,20,22)(H2,23,24,26,27)
• InChIKey: JWXIZXHEQSJQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[(2-aminopyridin-3-yl)methyl]piperidin-4-yl}-5-pyridin-3-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.795357
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3496847
• LogD (pH = 7.4): -0.51914746
• Log P: 0.0014527991
• Molar Refractivity: 100.9505 cm^3
• Polarizability: 38.336166 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.01
• LOG S: -3.19
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4