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

• ChemBase ID: 723428
• Molecular Formular: C22H24N6O
• Molecular Mass: 388.46556
• Monoisotopic Mass: 388.20115942
• SMILES: c1(nc(on1)CCc1nc2c([nH]1)cc(c(c2)C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1[nH]c3c(n1)cc(c(c3)C)C)CCNC2
• InChI: InChI=1S/C22H24N6O/c1-12-8-17-18(9-13(12)2)26-19(25-17)4-5-20-27-22(28-29-20)21-14(3)24-11-15-10-23-7-6-16(15)21/h8-9,11,23H,4-7,10H2,1-3H3,(H,25,26)
• InChIKey: RPTZCYLWZNTJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.939913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79151803
• LogD (pH = 7.4): 1.7426602
• Log P: 3.3692338
• Molar Refractivity: 123.2593 cm^3
• Polarizability: 43.790104 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.2
• LOG S: -2.89
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4