3-[(5-methyl-1H-imidazol-4-yl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 400763
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCNCC1)Cc1nc[nH]c1C
• Canonical SMILES: O=C1NC(C(=O)N1Cc1nc[nH]c1C)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C18H22N6O2/c1-12-14(22-11-21-12)10-24-16(25)18(23-17(24)26,13-5-8-19-9-6-13)15-4-2-3-7-20-15/h2-4,7,11,13,19H,5-6,8-10H2,1H3,(H,21,22)(H,23,26)
• InChIKey: UZZAEKPVSDBHJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.72099
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.162804
• LogD (pH = 7.4): -2.6917224
• Log P: -0.5210764
• Molar Refractivity: 94.9058 cm^3
• Polarizability: 36.685947 Å^3
• Polar Surface Area: 103.01 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: 0.33
• LOG S: -3.38
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 4