2,5-dioxo-6-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 692863
• Molecular Formular: C17H15N5O2S
• Molecular Mass: 353.3983
• Monoisotopic Mass: 353.09464575
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1nc(sc1)N1CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H15N5O2S/c18-8-11-7-13-14(20-15(11)23)3-6-22(16(13)24)9-12-10-25-17(19-12)21-4-1-2-5-21/h3,6-7,10H,1-2,4-5,9H2,(H,20,23)
• InChIKey: HPPMLPDLXNKGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8403635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67966336
• LogD (pH = 7.4): 0.6697638
• Log P: 0.6834931
• Molar Refractivity: 95.405 cm^3
• Polarizability: 34.449196 Å^3
• Polar Surface Area: 89.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.33
• LOG S: -2.22
• Polar Surface Area: 94.78 Å^2
• Rotatable Bonds: 3