6-[2-(morpholin-4-yl)butyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 391465
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(N1CCOCC1)CC
• Canonical SMILES: CCC(N1CCOCC1)Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H20N4O3/c1-2-13(20-5-7-24-8-6-20)11-21-4-3-15-14(17(21)23)9-12(10-18)16(22)19-15/h3-4,9,13H,2,5-8,11H2,1H3,(H,19,22)
• InChIKey: CVXXDINWKMHIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(morpholin-4-yl)butyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(morpholin-4-yl)butyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-(2-morpholin-4-ylbutyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.84445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.55536
• LogD (pH = 7.4): -0.35019735
• Log P: -0.24009454
• Molar Refractivity: 90.6997 cm^3
• Polarizability: 33.64593 Å^3
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.01
• LOG S: -2.31
• Polar Surface Area: 91.12 Å^2
• Rotatable Bonds: 4