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

• ChemBase ID: 758071
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)Cc1ccccn1)C
• InChI: InChI=1S/C21H25N3/c1-15(2)13-20-21-18(17-8-3-4-9-19(17)23-21)10-12-24(20)14-16-7-5-6-11-22-16/h3-9,11,15,20,23H,10,12-14H2,1-2H3
• InChIKey: KBVCOGBBQPEMBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.374527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1978717
• LogD (pH = 7.4): 4.181403
• Log P: 4.232252
• Molar Refractivity: 98.9002 cm^3
• Polarizability: 39.78766 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: -4.25
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3