3-[(6-chloropyridin-3-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 739954
• Molecular Formular: C19H20ClN5O2
• Molecular Mass: 385.8474
• Monoisotopic Mass: 385.13055259
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCNCC1)Cc1cnc(Cl)cc1
• Canonical SMILES: Clc1ccc(cn1)CN1C(=O)NC(C1=O)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C19H20ClN5O2/c20-16-5-4-13(11-23-16)12-25-17(26)19(24-18(25)27,14-6-9-21-10-7-14)15-3-1-2-8-22-15/h1-5,8,11,14,21H,6-7,9-10,12H2,(H,24,27)
• InChIKey: HSLPTGDJIFZNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloropyridin-3-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(6-chloropyridin-3-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• Synonyms: 3-[(6-chloropyridin-3-yl)methyl]-5-piperidin-4-yl-5-pyridin-2-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.584533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8377148
• LogD (pH = 7.4): -1.1575276
• Log P: 0.6468606
• Molar Refractivity: 101.0327 cm^3
• Polarizability: 39.145706 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -3.23
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4