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

• ChemBase ID: 781378
• Molecular Formular: C20H26N4
• Molecular Mass: 322.44724
• Monoisotopic Mass: 322.21574685
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)Cc1nc(c[nH]1)C
• Canonical SMILES: CC(CC1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H26N4/c1-13(2)10-18-20-16(15-6-4-5-7-17(15)23-20)8-9-24(18)12-19-21-11-14(3)22-19/h4-7,11,13,18,23H,8-10,12H2,1-3H3,(H,21,22)
• InChIKey: MJHDDCHKZNMPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.008192
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.577406
• LogD (pH = 7.4): 3.416994
• Log P: 3.454519
• Molar Refractivity: 98.4526 cm^3
• Polarizability: 39.218258 Å^3
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.09
• LOG S: -4.23
• Polar Surface Area: 47.71 Å^2
• Rotatable Bonds: 3