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

• ChemBase ID: 657926
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
• InChI: InChI=1S/C24H25N3O/c1-3-17-11-12-18(28-17)15-27-14-13-20-19-8-4-5-9-21(19)26-23(20)24(27)22-10-6-7-16(2)25-22/h4-12,24,26H,3,13-15H2,1-2H3
• InChIKey: AWUVDUXLGATYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.204397
• LogD (pH = 7.4): 4.408363
• Log P: 4.411697
• Molar Refractivity: 111.8218 cm^3
• Polarizability: 44.190704 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.78
• LOG S: -5.97
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3