6-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 613944
• Molecular Formular: C19H20N6O3
• Molecular Mass: 380.4005
• Monoisotopic Mass: 380.15968853
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)c1ccc(cn1)C(=O)N)c1cccnc1
• InChI: InChI=1S/C19H20N6O3/c20-16(26)12-3-4-15(22-10-12)25-8-5-13(6-9-25)19(14-2-1-7-21-11-14)17(27)23-18(28)24-19/h1-4,7,10-11,13H,5-6,8-9H2,(H2,20,26)(H2,23,24,27,28)
• InChIKey: PEFMMRKIXKUXQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}pyridine-3-carboxamide
• Synonyms: 6-[4-(2,5-dioxo-4-pyridin-3-ylimidazolidin-4-yl)piperidin-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.752403
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.19878788
• LogD (pH = 7.4): -0.053537846
• Log P: -0.049553078
• Molar Refractivity: 101.2144 cm^3
• Polarizability: 37.85988 Å^3
• Polar Surface Area: 130.31 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: 0.2
• LOG S: -3.45
• Polar Surface Area: 130.31 Å^2
• Rotatable Bonds: 4