N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,8-naphthyridine-2-carboxamide

• ChemBase ID: 317204
• Molecular Formular: C13H13N7OS
• Molecular Mass: 315.35362
• Monoisotopic Mass: 315.09022907
• SMILES: c1(n(nnn1)C)SCCNC(=O)c1nc2ncccc2cc1
• Canonical SMILES: O=C(c1ccc2c(n1)nccc2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H13N7OS/c1-20-13(17-18-19-20)22-8-7-15-12(21)10-5-4-9-3-2-6-14-11(9)16-10/h2-6H,7-8H2,1H3,(H,15,21)
• InChIKey: RRIHNDKTGAQILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,8-naphthyridine-2-carboxamide
• IUPAC Traditional name: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-1,8-naphthyridine-2-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-1,8-naphthyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.520495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9323656
• LogD (pH = 7.4): 0.9323677
• Log P: 0.93236774
• Molar Refractivity: 96.9993 cm^3
• Polarizability: 31.437954 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.31
• LOG S: -3.08
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 5