N-(1H-1,3-benzodiazol-2-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamide

• ChemBase ID: 501025
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(Nc1[nH]c2c(n1)cccc2)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N5O/c26-19(24-20-22-16-7-3-4-8-17(16)23-20)12-25-10-9-14-13-5-1-2-6-15(13)21-18(14)11-25/h1-8,21H,9-12H2,(H2,22,23,24,26)
• InChIKey: MQNILHPETBCXCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.553052
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1679018
• LogD (pH = 7.4): 2.8323483
• Log P: 2.8560877
• Molar Refractivity: 101.62 cm^3
• Polarizability: 40.621048 Å^3
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.41
• LOG S: -5.74
• Polar Surface Area: 76.81 Å^2
• Rotatable Bonds: 3