4-methoxy-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

• ChemBase ID: 424769
• Molecular Formular: C26H28N6O2
• Molecular Mass: 456.53952
• Monoisotopic Mass: 456.22737417
• SMILES: n12c(nnc1CCNC(=O)c1ccc(cc1)OC)CCN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc2n1CCN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C26H28N6O2/c1-34-21-9-7-19(8-10-21)26(33)28-14-11-24-29-30-25-12-15-31(16-17-32(24)25)18-20-4-2-6-23-22(20)5-3-13-27-23/h2-10,13H,11-12,14-18H2,1H3,(H,28,33)
• InChIKey: CCXDLLHMRBPEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• IUPAC Traditional name: 4-methoxy-N-{2-[7-(quinolin-5-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide
• Synonyms: 4-methoxy-N-{2-[7-(5-quinolinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3886932
• LogD (pH = 7.4): 1.3719968
• Log P: 2.0314765
• Molar Refractivity: 132.337 cm^3
• Polarizability: 50.942123 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.12
• LOG S: -4.94
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6