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

• ChemBase ID: 559342
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCC(N1CCCC1)C
• Canonical SMILES: CC(N1CCCC1)CCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C17H20N4O2/c1-12(20-6-2-3-7-20)4-8-21-9-5-15-14(17(21)23)10-13(11-18)16(22)19-15/h5,9-10,12H,2-4,6-8H2,1H3,(H,19,22)
• InChIKey: YSUBUOFQDGCVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.76744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4557788
• LogD (pH = 7.4): -2.1605754
• Log P: -0.99560666
• Molar Refractivity: 89.5076 cm^3
• Polarizability: 32.929134 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -2.86
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 4