5-ethyl-5-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 793637
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2cc3c(n(cn3)C)nc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1cnc2c(c1)ncn2C
• InChI: InChI=1S/C18H22N6O3/c1-3-18(16(26)21-17(27)22-18)12-4-6-24(7-5-12)15(25)11-8-13-14(19-9-11)23(2)10-20-13/h8-10,12H,3-7H2,1-2H3,(H2,21,22,26,27)
• InChIKey: KMZLRFXZKNXNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-(1-{3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-(1-{3-methylimidazo[4,5-b]pyridine-6-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-{1-[(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167437
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.055220425
• LogD (pH = 7.4): -0.05551466
• Log P: -0.05477637
• Molar Refractivity: 96.8424 cm^3
• Polarizability: 37.136913 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.04
• LOG S: -3.18
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 3