5-[5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 639733
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(nc(on1)c1cc2c(c([nH]c2cc1)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1ccc3c(c1)c(C)c([nH]3)C)CCNC2
• InChI: InChI=1S/C21H21N5O/c1-11-12(2)24-18-5-4-14(8-17(11)18)21-25-20(26-27-21)19-13(3)23-10-15-9-22-7-6-16(15)19/h4-5,8,10,22,24H,6-7,9H2,1-3H3
• InChIKey: WLKYTFCZFALCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 4-[5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine
• Synonyms: 5-[5-(2,3-dimethyl-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.699028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.39235047
• LogD (pH = 7.4): 1.9526048
• Log P: 3.4987226
• Molar Refractivity: 127.4564 cm^3
• Polarizability: 41.875877 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.88
• LOG S: -3.26
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 2