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

• ChemBase ID: 449662
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(CN1CCCCCC1)O
• Canonical SMILES: OC(Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)CN1CCCCCC1
• InChI: InChI=1S/C18H22N4O3/c19-10-13-9-15-16(20-17(13)24)5-8-22(18(15)25)12-14(23)11-21-6-3-1-2-4-7-21/h5,8-9,14,23H,1-4,6-7,11-12H2,(H,20,24)
• InChIKey: NJQYQXZBEPZLQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.693383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5804157
• LogD (pH = 7.4): -2.0967946
• Log P: -1.0120993
• Molar Refractivity: 95.3879 cm^3
• Polarizability: 35.409657 Å^3
• Polar Surface Area: 96.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.42
• LOG S: -2.32
• Polar Surface Area: 102.12 Å^2
• Rotatable Bonds: 4