3-{[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine

• ChemBase ID: 533102
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1)C
• InChI: InChI=1S/C21H25N3/c1-15(2)12-20-21-18(17-7-3-4-8-19(17)23-21)9-11-24(20)14-16-6-5-10-22-13-16/h3-8,10,13,15,20,23H,9,11-12,14H2,1-2H3
• InChIKey: GHMCGRMIPRQMKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• Synonyms: 1-isobutyl-2-(3-pyridinylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.374561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.394564
• LogD (pH = 7.4): 3.91578
• Log P: 4.15078
• Molar Refractivity: 99.4224 cm^3
• Polarizability: 39.786766 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.5
• LOG S: -3.49
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3