5-methyl-5-{1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 570695
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: N1C(=O)C(NC1=O)(C1CCN(c2nnc(cc2)C(C)C)CC1)C
• Canonical SMILES: CC(c1ccc(nn1)N1CCC(CC1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)12-4-5-13(20-19-12)21-8-6-11(7-9-21)16(3)14(22)17-15(23)18-16/h4-5,10-11H,6-9H2,1-3H3,(H2,17,18,22,23)
• InChIKey: PGBHYZOTDFEUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-{1-[6-(propan-2-yl)pyridazin-3-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• Synonyms: 5-[1-(6-isopropylpyridazin-3-yl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.160346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3261077
• LogD (pH = 7.4): 1.3439493
• Log P: 1.3449363
• Molar Refractivity: 88.0851 cm^3
• Polarizability: 32.705433 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.14
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 3