2-methyl-1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 731563
• Molecular Formular: C16H22N2
• Molecular Mass: 242.35928
• Monoisotopic Mass: 242.17829871
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)C
• Canonical SMILES: CC(CC1N(C)CCc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C16H22N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,11,15,17H,8-10H2,1-3H3
• InChIKey: JCZATRJEGXWCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-methyl-1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-isobutyl-2-methyl-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.375366
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3440768
• LogD (pH = 7.4): 3.0801048
• Log P: 3.6439793
• Molar Refractivity: 76.9667 cm^3
• Polarizability: 31.099295 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.01
• LOG S: -2.81
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1