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

• ChemBase ID: 450098
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2C(C)(C)C)Cc1cnccc1
• Canonical SMILES: CC(C1N(CCc2c1[nH]c1c2cccc1)Cc1cccnc1)(C)C
• InChI: InChI=1S/C21H25N3/c1-21(2,3)20-19-17(16-8-4-5-9-18(16)23-19)10-12-24(20)14-15-7-6-11-22-13-15/h4-9,11,13,20,23H,10,12,14H2,1-3H3
• InChIKey: SLWNOMGIVYZTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.363394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.598864
• LogD (pH = 7.4): 3.999917
• Log P: 4.162166
• Molar Refractivity: 99.1425 cm^3
• Polarizability: 39.786716 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.37
• LOG S: -3.73
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3