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

• ChemBase ID: 484273
• Molecular Formular: C22H27N3
• Molecular Mass: 333.46988
• Monoisotopic Mass: 333.22049788
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCc2c(C1CC(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C22H27N3/c1-15(2)13-21-22-19(18-9-4-5-10-20(18)24-22)11-12-25(21)14-17-8-6-7-16(3)23-17/h4-10,15,21,24H,11-14H2,1-3H3
• InChIKey: QHMQAJKQNLVVLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• IUPAC Traditional name: 2-methyl-6-{[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyridine
• Synonyms: 1-isobutyl-2-[(6-methyl-2-pyridinyl)methyl]-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): 3.240166
• LogD (pH = 7.4): 4.3008556
• Log P: 4.363622
• Molar Refractivity: 103.4917 cm^3
• Polarizability: 41.553776 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: 5.0
• LOG S: -4.43
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3