2-[2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase ID: 551319
• Molecular Formular: C27H23N5O
• Molecular Mass: 433.50442
• Monoisotopic Mass: 433.19026038
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: Cc1[nH]c(nc1C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccccc1
• InChI: InChI=1S/C27H23N5O/c1-17-23(31-26(29-17)18-9-3-2-4-10-18)27(33)32-16-14-20-19-11-5-6-12-21(19)30-24(20)25(32)22-13-7-8-15-28-22/h2-13,15,25,30H,14,16H2,1H3,(H,29,31)
• InChIKey: HMLNXOLTAPMLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• Synonyms: 2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.540792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3346686
• LogD (pH = 7.4): 4.345881
• Log P: 4.346304
• Molar Refractivity: 138.3289 cm^3
• Polarizability: 50.341125 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.76
• LOG S: -7.7
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 3