6-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 396726
• Molecular Formular: C17H15N3O3S
• Molecular Mass: 341.3843
• Monoisotopic Mass: 341.08341236
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)Cc1cscc1
• InChI: InChI=1S/C17H15N3O3S/c18-7-13-6-14-15(19-16(13)22)1-3-20(17(14)23)8-12(9-21)5-11-2-4-24-10-11/h1-4,6,10,12,21H,5,8-9H2,(H,19,22)
• InChIKey: GCFBDLBPTUACHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[3-hydroxy-2-(3-thienylmethyl)propyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.98
• Polar Surface Area: 98.88 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.840569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22848424
• LogD (pH = 7.4): 0.21498315
• Log P: 0.22865985
• Molar Refractivity: 92.0392 cm^3
• Polarizability: 33.6807 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 5