6-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 555526
• Molecular Formular: C17H15N5O2
• Molecular Mass: 321.3333
• Monoisotopic Mass: 321.12257475
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCNc1nccc(c1)C
• Canonical SMILES: Cc1cc(NCCn2ccc3c(c2=O)cc(c(=O)[nH]3)C#N)ncc1
• InChI: InChI=1S/C17H15N5O2/c1-11-2-4-19-15(8-11)20-5-7-22-6-3-14-13(17(22)24)9-12(10-18)16(23)21-14/h2-4,6,8-9H,5,7H2,1H3,(H,19,20)(H,21,23)
• InChIKey: BNCLYEXDPSCIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-{2-[(4-methylpyridin-2-yl)amino]ethyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.856521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1716089
• LogD (pH = 7.4): -0.12220425
• Log P: 0.03732479
• Molar Refractivity: 92.1439 cm^3
• Polarizability: 32.69767 Å^3
• Polar Surface Area: 98.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.84
• Polar Surface Area: 103.57 Å^2
• Rotatable Bonds: 4