2-{2-cyclobutanecarbonyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase ID: 656065
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: C1(c2nc3c(n2C)cccc3)c2c(c3c([nH]2)cccc3)CCN1C(=O)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1c1nc3c(n1C)cccc3)[nH]c1c2cccc1)C1CCC1
• InChI: InChI=1S/C24H24N4O/c1-27-20-12-5-4-11-19(20)26-23(27)22-21-17(16-9-2-3-10-18(16)25-21)13-14-28(22)24(29)15-7-6-8-15/h2-5,9-12,15,22,25H,6-8,13-14H2,1H3
• InChIKey: XKSDDZJRBRKARF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-cyclobutanecarbonyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-cyclobutanecarbonyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-1-methyl-1,3-benzodiazole
• Synonyms: 2-(cyclobutylcarbonyl)-1-(1-methyl-1H-benzimidazol-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8840897
• LogD (pH = 7.4): 3.9432697
• Log P: 3.9440835
• Molar Refractivity: 112.6378 cm^3
• Polarizability: 45.745514 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.03
• LOG S: -6.55
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 2