2-{2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine

• ChemBase ID: 370332
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H23N5O/c1-3-19-25-20(28-26-19)13-27-12-11-16-15-8-4-5-9-17(15)24-21(16)22(27)18-10-6-7-14(2)23-18/h4-10,22,24H,3,11-13H2,1-2H3
• InChIKey: SBUJBRUESVLHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• IUPAC Traditional name: 2-{2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-6-methylpyridine
• Synonyms: 2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(6-methylpyridin-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.796178
• LogD (pH = 7.4): 3.8316796
• Log P: 3.8321514
• Molar Refractivity: 108.9516 cm^3
• Polarizability: 42.383007 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -1.96
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4